Header list of 1jv9.pdb file
Complete list - 27 202 Bytes
HEADER BLOOD CLOTTING 28-AUG-01 1JV9
TITLE NMR STRUCTURE OF BPTI MUTANT G37A
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TRYPSIN INHIBITOR;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: CATTLE;
SOURCE 4 ORGANISM_TAXID: 9913;
SOURCE 5 ORGAN: PANCREAS;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HB101;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PTI103
KEYWDS BPTI, G37A MUTANT, CONFORMATIONAL STRAIN, MINIMIZED AVERAGE
KEYWDS 2 STRUCTURE, BLOOD CLOTTING
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR J.L.BATTISTE,R.LI,C.WOODWARD
REVDAT 4 27-OCT-21 1JV9 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1JV9 1 VERSN
REVDAT 2 27-FEB-02 1JV9 1 JRNL REMARK
REVDAT 1 12-SEP-01 1JV9 0
JRNL AUTH J.L.BATTISTE,R.LI,C.WOODWARD
JRNL TITL A HIGHLY DESTABILIZING MUTATION, G37A, OF THE BOVINE
JRNL TITL 2 PANCREATIC TRYPSIN INHIBITOR RETAINS THE AVERAGE NATIVE
JRNL TITL 3 CONFORMATION BUT GREATLY INCREASES LOCAL FLEXIBILITY
JRNL REF BIOCHEMISTRY V. 41 2237 2002
JRNL REFN ISSN 0006-2960
JRNL PMID 11841215
JRNL DOI 10.1021/BI011693E
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH R.LI,J.L.BATTISTE,C.WOODWARD
REMARK 1 TITL NATIVE-LIKE INTERACTIONS FAVORED IN THE UNFOLDED BOVINE
REMARK 1 TITL 2 PANCREATIC TRYPSIN INHIBITOR HAVE DIFFERENT ROLES IN
REMARK 1 TITL 3 FOLDING.
REMARK 1 REF BIOCHEMISTRY V. 41 2246 2002
REMARK 1 REFN ISSN 0006-2960
REMARK 1 DOI 10.1021/BI0116947
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1B, X-PLOR 3.851
REMARK 3 AUTHORS : VARIAN (VNMR), BRUNGER, A. T. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 STANDARD STRUCTURE CALCULATION WITH DISTANCE/TORISON RESTRAINTS IN
REMARK 3 XPLOR. REFINED USING CHEMICAL SHIFTS DIRECTLY IN THE TARGET
REMARK 3 FUNCTION.
REMARK 3
REMARK 3 926 TOTAL RESTRAINTS:
REMARK 3 570 DISTANCE,
REMARK 3 115 TORISON,
REMARK 3 241 CHEMICAL SHIFT
REMARK 4
REMARK 4 1JV9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-AUG-01.
REMARK 100 THE DEPOSITION ID IS D_1000014222.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 283
REMARK 210 PH : 4.6; 4.6
REMARK 210 IONIC STRENGTH : 30 MM ESTIMATED FROM PROTEIN
REMARK 210 ALONE; 30 MM ESTIMATED FROM
REMARK 210 PROTEIN ALONE
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 5 MM G37A BPTI, PH 4.6 WITH HCL;
REMARK 210 5 MM G37A BPTI, PH 4.6 WITH DCL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 1.7, XEASY 1.2, X-PLOR
REMARK 210 3.851
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NULL
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 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
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 O TYR A 21 H PHE A 45 1.60
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
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 PRO A 13 -117.32 -73.30
REMARK 500 CYS A 14 -179.93 52.34
REMARK 500 LEU A 29 -143.90 -138.30
REMARK 500 LYS A 41 -166.09 -117.01
REMARK 500 ASN A 43 54.23 -92.37
REMARK 500 ASN A 44 81.64 -159.29
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 ARG A 1 0.27 SIDE CHAIN
REMARK 500 ARG A 17 0.20 SIDE CHAIN
REMARK 500 ARG A 20 0.21 SIDE CHAIN
REMARK 500 ARG A 39 0.32 SIDE CHAIN
REMARK 500 ARG A 42 0.28 SIDE CHAIN
REMARK 500 ARG A 53 0.30 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1JV8 RELATED DB: PDB
REMARK 900 1JV8 IS THE ENSEMBLE OF STRUCTURES FROM WHICH MINIMIZED AVERAGE IS
REMARK 900 CALCULATED
DBREF 1JV9 A 1 58 UNP P00974 BPT1_BOVIN 1 58
SEQADV 1JV9 ALA A 37 UNP P00974 GLY 37 ENGINEERED MUTATION
SEQRES 1 A 58 ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO
SEQRES 2 A 58 CYS LYS ALA ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS
SEQRES 3 A 58 ALA GLY LEU CYS GLN THR PHE VAL TYR GLY ALA CYS ARG
SEQRES 4 A 58 ALA LYS ARG ASN ASN PHE LYS SER ALA GLU ASP CYS MET
SEQRES 5 A 58 ARG THR CYS GLY GLY ALA
HELIX 1 1 SER A 47 GLY A 56 1 10
SHEET 1 A 2 ILE A 18 TYR A 23 0
SHEET 2 A 2 CYS A 30 TYR A 35 -1 O GLN A 31 N PHE A 22
SSBOND 1 CYS A 5 CYS A 55 1555 1555 2.02
SSBOND 2 CYS A 14 CYS A 38 1555 1555 2.02
SSBOND 3 CYS A 30 CYS A 51 1555 1555 2.02
CRYST1 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
Complete list - 27 202 Bytes