Header list of 2ab9.pdb file
Complete list - 9 20 Bytes
HEADER HYDROLASE INHIBITOR 15-JUL-05 2AB9
TITLE DISCOVERY, STRUCTURAL DETERMINATION AND PROCESSING OF THE PRECURSOR
TITLE 2 PROTEIN THAT PRODUCES THE CYCLIC TRYPSIN INHIBITOR SFTI-1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PRO-SFTI-1;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HELIANTHUS ANNUUS;
SOURCE 3 ORGANISM_COMMON: COMMON SUNFLOWER;
SOURCE 4 ORGANISM_TAXID: 4232;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: ER2566;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PTWIN1
KEYWDS PROTEIN, BETA-SHEET, RANDOM COIL, HYDROLASE INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.P.MULVENNA,F.M.FOLEY,D.J.CRAIK
REVDAT 4 09-MAR-22 2AB9 1 REMARK
REVDAT 3 24-FEB-09 2AB9 1 VERSN
REVDAT 2 20-SEP-05 2AB9 1 JRNL
REVDAT 1 26-JUL-05 2AB9 0
JRNL AUTH J.P.MULVENNA,F.M.FOLEY,D.J.CRAIK
JRNL TITL DISCOVERY, STRUCTURAL DETERMINATION AND PUTATIVE PROCESSING
JRNL TITL 2 OF THE PRECURSOR PROTEIN THAT PRODUCES THE CYCLIC TRYPSIN
JRNL TITL 3 INHIBITOR SFTI-1
JRNL REF J.BIOL.CHEM. V. 280 32245 2005
JRNL REFN ISSN 0021-9258
JRNL PMID 16036912
JRNL DOI 10.1074/JBC.M506060200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.0, CNS 1.0
REMARK 3 AUTHORS : A.T.BRUNGER, P.D.ADAMS, G.M.CLORE, W.L.DELANO,
REMARK 3 P.GROS, R.W.GROSSE-KUNSTLEVE, J.-S.JIANG, J.KUSZEWSKI, M.NILGES,
REMARK 3 N.S.PANNU, R.J.READ, L.M.RICE, T.SIMONSON, G.L.WARREN (CNS),
REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,
REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2AB9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 20-JUL-05.
REMARK 100 THE DEPOSITION ID IS D_1000033706.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4
REMARK 210 IONIC STRENGTH : NA
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : APPROX 1MM PRO-SFTI-1, 90% H2O,
REMARK 210 10% D2O; APPROX 1MM PRO-SFTI-1,
REMARK 210 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY; E
REMARK 210 -COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,
REMARK 210 SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
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 OE1 GLU A 12 HH22 ARG A 16 1.56
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 1 THR A 10 -46.42 -151.48
REMARK 500 1 ASN A 14 129.74 -175.43
REMARK 500 1 ARG A 16 -148.81 57.60
REMARK 500 1 LYS A 19 47.84 -109.83
REMARK 500 1 SER A 20 -158.62 -169.85
REMARK 500 1 PRO A 27 68.54 -66.81
REMARK 500 2 LYS A 3 93.37 -69.58
REMARK 500 2 SER A 7 46.52 -109.43
REMARK 500 2 ILE A 9 -45.72 72.27
REMARK 500 2 ASN A 14 39.62 -82.71
REMARK 500 2 ARG A 16 34.71 -80.56
REMARK 500 2 LYS A 19 42.65 -106.35
REMARK 500 3 SER A 5 -46.45 -156.67
REMARK 500 3 SER A 7 50.46 -92.83
REMARK 500 3 THR A 10 -50.50 73.65
REMARK 500 3 ARG A 16 119.28 63.31
REMARK 500 3 LYS A 19 40.95 -103.31
REMARK 500 3 PHE A 26 -57.50 -167.47
REMARK 500 4 SER A 7 119.68 -166.88
REMARK 500 4 THR A 10 -47.99 -156.92
REMARK 500 4 LYS A 19 41.42 -103.41
REMARK 500 4 PRO A 27 123.72 -34.57
REMARK 500 5 THR A 8 43.28 -90.06
REMARK 500 5 ILE A 9 -53.73 70.19
REMARK 500 5 ASP A 13 -133.98 -78.22
REMARK 500 5 LYS A 19 51.14 -111.34
REMARK 500 5 SER A 20 -157.79 -163.63
REMARK 500 5 PHE A 26 -52.88 -165.75
REMARK 500 6 SER A 7 44.34 -80.84
REMARK 500 6 THR A 8 54.42 -172.42
REMARK 500 6 ASN A 14 43.95 -84.77
REMARK 500 6 ARG A 16 38.03 -73.40
REMARK 500 6 PHE A 26 -63.70 -165.59
REMARK 500 6 ARG A 30 146.93 172.58
REMARK 500 7 ILE A 9 -59.88 -148.26
REMARK 500 7 CYS A 25 73.52 -109.85
REMARK 500 7 PHE A 26 -60.68 -165.58
REMARK 500 8 TYR A 2 42.79 -154.85
REMARK 500 8 SER A 5 115.64 -171.62
REMARK 500 8 ILE A 6 139.64 71.37
REMARK 500 8 SER A 7 121.95 67.10
REMARK 500 8 ILE A 9 -47.88 82.54
REMARK 500 8 THR A 10 -62.79 -150.10
REMARK 500 8 ASP A 13 -129.30 -82.13
REMARK 500 8 ARG A 16 141.39 72.78
REMARK 500 8 LYS A 19 57.40 -93.55
REMARK 500 8 ASP A 28 -142.43 -91.50
REMARK 500 9 ILE A 9 -121.54 -105.67
REMARK 500 9 PHE A 26 -58.09 -174.11
REMARK 500 10 THR A 10 -55.00 72.45
REMARK 500
REMARK 500 THIS ENTRY HAS 103 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2AB9 A 1 31 UNP Q4GWU5 Q4GWU5_HELAN 26 56
SEQRES 1 A 31 GLY TYR LYS THR SER ILE SER THR ILE THR ILE GLU ASP
SEQRES 2 A 31 ASN GLY ARG CYS THR LYS SER ILE PRO PRO ILE CYS PHE
SEQRES 3 A 31 PRO ASP GLY ARG PRO
SSBOND 1 CYS A 17 CYS A 25 1555 1555 2.04
CISPEP 1 ILE A 21 PRO A 22 1 -0.46
CISPEP 2 ILE A 21 PRO A 22 2 -0.42
CISPEP 3 ILE A 21 PRO A 22 3 -0.25
CISPEP 4 ILE A 21 PRO A 22 4 -0.09
CISPEP 5 ILE A 21 PRO A 22 5 -0.30
CISPEP 6 ILE A 21 PRO A 22 6 -0.47
CISPEP 7 ILE A 21 PRO A 22 7 -0.02
CISPEP 8 ILE A 21 PRO A 22 8 -0.41
CISPEP 9 ILE A 21 PRO A 22 9 -0.37
CISPEP 10 ILE A 21 PRO A 22 10 -0.58
CISPEP 11 ILE A 21 PRO A 22 11 -0.56
CISPEP 12 ILE A 21 PRO A 22 12 -0.10
CISPEP 13 ILE A 21 PRO A 22 13 0.02
CISPEP 14 ILE A 21 PRO A 22 14 0.06
CISPEP 15 ILE A 21 PRO A 22 15 -0.32
CISPEP 16 ILE A 21 PRO A 22 16 -0.20
CISPEP 17 ILE A 21 PRO A 22 17 -0.25
CISPEP 18 ILE A 21 PRO A 22 18 -0.48
CISPEP 19 ILE A 21 PRO A 22 19 -0.13
CISPEP 20 ILE A 21 PRO A 22 20 -0.33
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 - 9 20 Bytes