Header list of 1oa6.pdb file
Complete list - 25 20 Bytes
HEADER HYDROLASE INHIBITOR 02-JAN-03 1OA6
TITLE THE SOLUTION STRUCTURE OF BOVINE PANCREATIC TRYPSIN
TITLE 2 INHIBITOR AT HIGH PRESSURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR;
COMPND 3 CHAIN: 5;
COMPND 4 SYNONYM: BPTI, APROTININ, TRASYLOL, BASIC PROTEASE
COMPND 5 INHIBITOR
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: BOVINE;
SOURCE 4 ORGANISM_TAXID: 9913;
SOURCE 5 ORGAN: PANCREAS
KEYWDS HYDROLASE INHIBITOR, PROTEASE INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 3
AUTHOR M.P.WILLIAMSON,K.AKASAKA,M.REFAEE
REVDAT 2 24-FEB-09 1OA6 1 VERSN
REVDAT 1 28-AUG-03 1OA6 0
JRNL AUTH M.P.WILLIAMSON,K.AKASAKA,M.REFAEE
JRNL TITL THE SOLUTION STRUCTURE OF BOVINE PANCREATIC
JRNL TITL 2 TRYPSIN INHIBITOR AT HIGH PRESSURE
JRNL REF PROTEIN SCI. V. 12 1971 2003
JRNL REFN ISSN 0961-8368
JRNL PMID 12930996
JRNL DOI 10.1110/PS.0242103
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE ONLY RESTRAINTS USED WERE
REMARK 3 HOLONOMIC PLUS CHEMICAL SHIFT RESTRAINTS. THESE STRUCTURES
REMARK 3 WERE RESTRAINED USING THE EXPERIMENTAL CHANGES IN CHEMICAL
REMARK 3 SHIFT FROM 1 - 2000 ATM.
REMARK 4
REMARK 4 1OA6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 07-JAN-03.
REMARK 100 THE PDBE ID CODE IS EBI-11935.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 309
REMARK 210 PH : 4.6
REMARK 210 IONIC STRENGTH : 0.2 M
REMARK 210 PRESSURE : 2000 ATM
REMARK 210 SAMPLE CONTENTS : 200 MM SODIUM ACETATE,
REMARK 210 10MM PROTEIN
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750
REMARK 210 SPECTROMETER MODEL : DMX-750
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XPLOR
REMARK 210 METHOD USED : RESTRAINED MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 3
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 3
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE CALCULATION IS A CHANGE BETWEEN 1 AND
REMARK 210 2000 ATMOSPHERES, BASED ON CHEMICAL SHIFT RESTRAINTS.
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 OE1 GLU 5 7 - H ASN 5 43 1.44
REMARK 500 O GLY 5 12 - HZ3 LYS 5 15 1.40
REMARK 500 O PRO 5 13 - HZ2 LYS 5 15 1.37
REMARK 500 H TYR 5 23 - OD1 ASN 5 43 1.57
REMARK 500 HD21 ASN 5 24 - OE1 GLN 5 31 1.47
REMARK 500 O ARG 5 39 - HZ2 LYS 5 41 1.40
REMARK 500 OD2 ASP 5 50 - HH22 ARG 5 53 1.47
REMARK 500 O GLY 5 56 - H ALA 5 58 1.38
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 PRO 5 2 -150.51 -59.93
REMARK 500 1 PHE 5 4 49.11 -64.13
REMARK 500 1 ARG 5 17 47.36 -55.03
REMARK 500 1 ASN 5 43 85.73 -62.27
REMARK 500 1 THR 5 54 -61.74 -99.72
REMARK 500 2 PRO 5 2 -152.49 -62.58
REMARK 500 2 PHE 5 4 46.01 -60.09
REMARK 500 2 ARG 5 17 47.32 -55.77
REMARK 500 2 ASN 5 43 80.95 -62.45
REMARK 500 3 PRO 5 2 -150.24 -63.17
REMARK 500 3 PHE 5 4 48.79 -63.15
REMARK 500 3 ARG 5 17 45.90 -54.28
REMARK 500 3 ASN 5 43 87.23 -60.94
REMARK 500 3 THR 5 54 -60.40 -99.77
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG 5 1 0.08 SIDE CHAIN
REMARK 500 2 ARG 5 1 0.08 SIDE CHAIN
REMARK 500 3 ARG 5 1 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1AAL RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI,
REMARK 900 BASIC) MUTANT WITH CYS 30 REPLACED BY VAL
REMARK 900 AND CYS 51 REPLACED BY ALA (C30V,C51A)
REMARK 900 RELATED ID: 1B0C RELATED DB: PDB
REMARK 900 EVIDENCE OF A COMMON DECAMER IN THREE
REMARK 900 CRYSTAL STRUCTURES OF BPTI, CRYSTALLIZED FROM
REMARK 900 THIOCYANATE, CHLORIDE OR SULFATE
REMARK 900 RELATED ID: 1BHC RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR CRYSTALLIZED
REMARK 900 FROM THIOCYANATE
REMARK 900 RELATED ID: 1BPI RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 (CRYSTAL FORM II)
REMARK 900 RELATED ID: 1BPT RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT (TYR 23 REPLACED BY ALA) (Y23A)
REMARK 900 RELATED ID: 1BTH RELATED DB: PDB
REMARK 900 STRUCTURE OF THROMBIN COMPLEXED WITH BOVINE
REMARK 900 PANCREATIC TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 1BTI RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT WITH PHE 22 REPLACED BY ALA (F22A)
REMARK 900 RELATED ID: 1BZ5 RELATED DB: PDB
REMARK 900 EVIDENCE OF A COMMON DECAMER IN THREE
REMARK 900 CRYSTAL STRUCTURES OF BPTI, CRYSTALLIZE FROM
REMARK 900 THIOCYANATE, CHLORIDE OR SULFATE
REMARK 900 RELATED ID: 1BZX RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURE OF ANIONIC SALMON
REMARK 900 TRYPSIN IN COMPLEX WITH BOVINE PANCREATIC
REMARK 900 TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 1CBW RELATED DB: PDB
REMARK 900 BOVINE CHYMOTRYPSIN COMPLEXED TO BPTI
REMARK 900 RELATED ID: 1D0D RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF TICK ANTICOAGULANT
REMARK 900 PROTEIN COMPLEXEDWITH BOVINE PANCREATIC TRYPSIN
REMARK 900 INHIBITOR
REMARK 900 RELATED ID: 1EAW RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE MTSP1 (MATRIPTASE)-
REMARK 900 BPTI (APROTININ) COMPLEX
REMARK 900 RELATED ID: 1EJM RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE BPTI ALA16LEU
REMARK 900 MUTANT IN COMPLEX WITH BOVINE TRYPSIN
REMARK 900 RELATED ID: 1F5R RELATED DB: PDB
REMARK 900 RAT TRYPSINOGEN MUTANT COMPLEXED WITH BOVINE
REMARK 900 PANCREATICTRYPSIN INHIBITOR
REMARK 900 RELATED ID: 1F7Z RELATED DB: PDB
REMARK 900 RAT TRYPSINOGEN K15A COMPLEXED WITH BOVINE
REMARK 900 PANCREATICTRYPSIN INHIBITOR
REMARK 900 RELATED ID: 1FAN RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT WITH PHE 45 REPLACED BY ALA (F45A)
REMARK 900 RELATED ID: 1FY8 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE DELTAILE16VAL17 RAT
REMARK 900 ANIONICTRYPSINOGEN-BPTI COMPLEX
REMARK 900 RELATED ID: 1G6X RELATED DB: PDB
REMARK 900 ULTRA HIGH RESOLUTION STRUCTURE OF BOVINE
REMARK 900 PANCREATICTRYPSIN INHIBITOR (BPTI) MUTANT WITH
REMARK 900 ALTERED BINDING LOOPSEQUENCE
REMARK 900 RELATED ID: 1JV8 RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF BPTI MUTANT G37A
REMARK 900 RELATED ID: 1JV9 RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF BPTI MUTANT G37A
REMARK 900 RELATED ID: 1K6U RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF CYCLIC BOVINE PANCREATIC
REMARK 900 TRYPSININHIBITOR
REMARK 900 RELATED ID: 1LD5 RELATED DB: PDB
REMARK 900 STRUCTURE OF BPTI MUTANT A16V
REMARK 900 RELATED ID: 1LD6 RELATED DB: PDB
REMARK 900 STRUCTURE OF BPTI_8A MUTANT
REMARK 900 RELATED ID: 1MTN RELATED DB: PDB
REMARK 900 BOVINE ALPHA-CHYMOTRYPSIN:BPTI CRYSTALLIZATION
REMARK 900 RELATED ID: 1NAG RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT WITH ASN 43 REPLACED BY GLY (N43G)
REMARK 900 RELATED ID: 1OA5 RELATED DB: PDB
REMARK 900 THE SOLUTION STRUCTURE OF BOVINE PANCREATIC TRYPSIN
REMARK 900 INHIBITOR AT HIGH PRESSURE
REMARK 900 RELATED ID: 1PIT RELATED DB: PDB
REMARK 900 TRYPSIN INHIBITOR (NMR, 20 STRUCTURES)
REMARK 900 RELATED ID: 1QLQ RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT WITH ALTERED BINDING LOOP SEQUENCE
REMARK 900 RELATED ID: 1TPA RELATED DB: PDB
REMARK 900 ANHYDRO-TRYPSIN COMPLEX WITH PANCREATIC
REMARK 900 TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 2HEX RELATED DB: PDB
REMARK 900 DECAMERS OBSERVED IN THE CRYSTALS OF BOVINE
REMARK 900 PANCREATIC TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 2KAI RELATED DB: PDB
REMARK 900 KALLIKREIN A COMPLEX WITH BOVINE PANCREATIC
REMARK 900 TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 2PTC RELATED DB: PDB
REMARK 900 BETA-TRYPSIN COMPLEX WITH PANCREATIC TRYPSIN
REMARK 900 INHIBITOR
REMARK 900 RELATED ID: 2TGP RELATED DB: PDB
REMARK 900 TRYPSINOGEN COMPLEX WITH PANCREATIC TRYPSIN
REMARK 900 INHIBITOR
REMARK 900 RELATED ID: 2TPI RELATED DB: PDB
REMARK 900 TRYPSINOGEN - PANCREATIC TRYPSIN INHIBITOR - ILE
REMARK 900 -VAL COMPLEX (2.4 M MAGNESIUM SULFATE)
REMARK 900 RELATED ID: 3BTD RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN THE BOVINE BETA-TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI.
REMARK 900 RELATED ID: 3BTE RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI.
REMARK 900 RELATED ID: 3BTF RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI.
REMARK 900 RELATED ID: 3BTG RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3BTH RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3BTK RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3BTM RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3BTQ RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3BTT RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3BTW RELATED DB: PDB
REMARK 900 THE CRYSTAL STRUCTURES OF THE COMPLEXES
REMARK 900 BETWEEN BOVINE BETA- TRYPSIN AND TEN P1
REMARK 900 VARIANTS OF BPTI
REMARK 900 RELATED ID: 3TGI RELATED DB: PDB
REMARK 900 WILD-TYPE RAT ANIONIC TRYPSIN COMPLEXED WITH
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 RELATED ID: 3TGJ RELATED DB: PDB
REMARK 900 S195A TRYPSINOGEN COMPLEXED WITH BOVINE
REMARK 900 PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 RELATED ID: 3TGK RELATED DB: PDB
REMARK 900 TRYPSINOGEN MUTANT D194N AND DELETION OF ILE
REMARK 900 16-VAL 17COMPLEXED WITH BOVINE PANCREATIC
REMARK 900 TRYPSIN INHIBITOR (BPTI)
REMARK 900 RELATED ID: 3TPI RELATED DB: PDB
REMARK 900 TRYPSINOGEN COMPLEX WITH PANCREATIC TRYPSIN
REMARK 900 INHIBITOR AND ILE-VAL
REMARK 900 RELATED ID: 4PTI RELATED DB: PDB
REMARK 900 TRYPSIN INHIBITOR
REMARK 900 RELATED ID: 4TPI RELATED DB: PDB
REMARK 900 TRYPSINOGEN COMPLEX WITH THE ARG==15==-
REMARK 900 ANALOGUE OF PANCREATIC TRYPSIN INHIBITOR AND
REMARK 900 VAL-VAL
REMARK 900 RELATED ID: 5PTI RELATED DB: PDB
REMARK 900 TRYPSIN INHIBITOR (CRYSTAL FORM II)
REMARK 900 RELATED ID: 6PTI RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI,
REMARK 900 CRYSTAL FORM III)
REMARK 900 RELATED ID: 7PTI RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT (CYS 30 REPLACED BY ALA, CYS 51
REMARK 900 REPLACED BY ALA) (C30A, C51A)
REMARK 900 RELATED ID: 8PTI RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)
REMARK 900 MUTANT (TYR 35 REPLACED BY GLY) (Y35G)
REMARK 900 RELATED ID: 9PTI RELATED DB: PDB
REMARK 900 BASIC PANCREATIC TRYPSIN INHIBITOR (MET 52
REMARK 900 OXIDIZED)
DBREF 1OA6 5 1 58 UNP P00974 BPT1_BOVIN 36 93
SEQRES 1 5 58 ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO
SEQRES 2 5 58 CYS LYS ALA ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS
SEQRES 3 5 58 ALA GLY LEU CYS GLN THR PHE VAL TYR GLY GLY CYS ARG
SEQRES 4 5 58 ALA LYS ARG ASN ASN PHE LYS SER ALA GLU ASP CYS MET
SEQRES 5 5 58 ARG THR CYS GLY GLY ALA
FORMUL 2 HOH *36(H2 O1)
HELIX 1 1 SER 5 47 CYS 5 55 1 9
SHEET 1 5A 2 ILE 5 18 ASN 5 24 0
SHEET 2 5A 2 LEU 5 29 TYR 5 35 -1 O LEU 5 29 N ASN 5 24
SSBOND 1 CYS 5 5 CYS 5 55 1555 1555 2.02
SSBOND 2 CYS 5 14 CYS 5 38 1555 1555 2.02
SSBOND 3 CYS 5 30 CYS 5 51 1555 1555 2.02
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - 25 20 Bytes