Header list of 1b8w.pdb file
Complete list - t 30 2 Bytes
HEADER TOXIN 02-FEB-99 1B8W
TITLE DEFENSIN-LIKE PEPTIDE 1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (DEFENSIN-LIKE PEPTIDE 1);
COMPND 3 CHAIN: A;
COMPND 4 OTHER_DETAILS: FROM PLATYPUS VENOM
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ORNITHORHYNCHUS ANATINUS;
SOURCE 3 ORGANISM_COMMON: PLATYPUS;
SOURCE 4 ORGANISM_TAXID: 9258;
SOURCE 5 ORGAN: SPUR;
SOURCE 6 TISSUE: VENOM GLAND;
SOURCE 7 SECRETION: VENOM
KEYWDS TOXIN, PLATYPUS
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.M.TORRES,X.WANG,J.I.FLETCHER,D.ALEWOOD,P.F.ALEWOOD,R.SMITH,
AUTHOR 2 R.J.SIMPSON,G.M.NICHOLSON,S.K.SUTHERLAND,C.H.GALLAGHER,G.F.KING,
AUTHOR 3 P.W.KUCHEL
REVDAT 3 30-OCT-19 1B8W 1 REMARK
REVDAT 2 24-FEB-09 1B8W 1 VERSN
REVDAT 1 15-SEP-99 1B8W 0
JRNL AUTH A.M.TORRES,X.WANG,J.I.FLETCHER,D.ALEWOOD,P.F.ALEWOOD,
JRNL AUTH 2 R.SMITH,R.J.SIMPSON,G.M.NICHOLSON,S.K.SUTHERLAND,
JRNL AUTH 3 C.H.GALLAGHER,G.F.KING,P.W.KUCHEL
JRNL TITL SOLUTION STRUCTURE OF A DEFENSIN-LIKE PEPTIDE FROM PLATYPUS
JRNL TITL 2 VENOM.
JRNL REF BIOCHEM.J. V. 341 785 1999
JRNL REFN ISSN 0264-6021
JRNL PMID 10417345
JRNL DOI 10.1042/0264-6021:3410785
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH G.DE PLATER,R.L.MARTIN,P.J.MILBURN
REMARK 1 TITL A PHARMACOLOGICAL AND BIOCHEMICAL INVESTIGATION OF THE VENOM
REMARK 1 TITL 2 FROM THE PLATYPUS (ORNITHORHYNCHUS ANATINUS)
REMARK 1 REF TOXICON V. 33 157 1995
REMARK 1 REFN ISSN 0041-0101
REMARK 1 DOI 10.1016/0041-0101(94)00150-7
REMARK 1 REFERENCE 2
REMARK 1 AUTH S.K.SUTHERLAND
REMARK 1 TITL AUSTRALIAN ANIMAL TOXINS: THE CREATURES, THEIR TOXINS AND
REMARK 1 TITL 2 CARE OF THE POISONED PATIENT
REMARK 1 REF TO BE PUBLISHED 1983
REMARK 1 PUBL MELBOURNE : OXFORD UNIVERSITY PRESS
REMARK 1 REFN
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: REFINEMENT WAS CARRIED-OUT BY SIMULATED
REMARK 3 ANNEALING PROTOCOL USING SIMPLIFIED ALL-HYDROGEN FORCE FIELD AND
REMARK 3 STANDARD X-PLOR PARAMATERS FOR COVALENT GEOMETRY.
REMARK 4
REMARK 4 1B8W COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-FEB-99.
REMARK 100 THE DEPOSITION ID IS D_1000000435.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 3.9
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 3.4MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWIN-NMR, XEASY, DYANA, X-PLOR,
REMARK 210 MOLMOL
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 1D AND 2D NMR
REMARK 210 SPECTROSCOPY USING CHEMICALLY SYNTHESIZED DLP-1.
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 HB3 ARG A 25 HE ARG A 41 1.21
REMARK 500 OD1 ASP A 8 O CYS A 32 2.19
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 PRO A 6 -115.92 -50.64
REMARK 500 1 ASP A 8 -144.14 -94.42
REMARK 500 1 ASN A 13 37.49 80.42
REMARK 500 1 ARG A 17 -161.14 -112.42
REMARK 500 1 THR A 21 -105.03 -44.52
REMARK 500 1 VAL A 22 -65.41 -175.29
REMARK 500 1 ARG A 25 128.94 -10.77
REMARK 500 1 PHE A 28 21.88 -61.04
REMARK 500 1 LEU A 29 -35.90 -130.53
REMARK 500 1 CYS A 32 -147.56 -99.62
REMARK 500 1 TYR A 33 -9.74 -149.23
REMARK 500 1 ASP A 35 -25.20 88.78
REMARK 500 2 GLN A 3 -165.44 37.06
REMARK 500 2 PRO A 6 -114.58 -67.89
REMARK 500 2 ASN A 13 42.88 80.37
REMARK 500 2 ARG A 17 -155.90 -111.36
REMARK 500 2 THR A 21 -107.54 -43.55
REMARK 500 2 VAL A 22 -65.28 -176.11
REMARK 500 2 CYS A 24 67.07 -100.61
REMARK 500 2 ARG A 25 136.42 -16.60
REMARK 500 2 PHE A 28 -73.01 -40.07
REMARK 500 2 LEU A 29 -48.30 -23.44
REMARK 500 2 CYS A 32 -153.82 -99.06
REMARK 500 2 TYR A 33 -5.31 -144.74
REMARK 500 2 ASN A 34 -107.94 -88.92
REMARK 500 2 ASP A 35 -34.05 -159.82
REMARK 500 3 PRO A 6 -87.16 -62.29
REMARK 500 3 ASN A 13 33.70 79.36
REMARK 500 3 ARG A 17 -158.03 -108.34
REMARK 500 3 THR A 21 -111.43 -51.51
REMARK 500 3 VAL A 22 -63.32 -175.38
REMARK 500 3 CYS A 24 77.01 -108.24
REMARK 500 3 ARG A 25 123.95 -22.96
REMARK 500 3 LEU A 29 -48.86 -29.71
REMARK 500 3 CYS A 32 -147.30 -99.15
REMARK 500 3 TYR A 33 -9.70 -146.56
REMARK 500 3 ASP A 35 -27.04 87.57
REMARK 500 4 PRO A 6 172.85 -53.95
REMARK 500 4 ASN A 13 42.49 81.19
REMARK 500 4 ARG A 17 -157.17 -113.49
REMARK 500 4 THR A 21 -108.32 -44.92
REMARK 500 4 VAL A 22 -64.15 -175.22
REMARK 500 4 CYS A 24 68.56 -100.77
REMARK 500 4 ARG A 25 129.28 -19.27
REMARK 500 4 PHE A 28 13.46 -54.13
REMARK 500 4 CYS A 32 -138.72 -99.06
REMARK 500 4 TYR A 33 -8.28 -160.40
REMARK 500 4 ASP A 35 -24.75 89.64
REMARK 500 5 GLN A 3 79.60 -55.04
REMARK 500 5 HIS A 4 -56.10 -123.56
REMARK 500
REMARK 500 THIS ENTRY HAS 261 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1B8W A 1 42 UNP P82172 DLP1_ORNAN 1 42
SEQRES 1 A 42 PHE VAL GLN HIS ARG PRO ARG ASP CYS GLU SER ILE ASN
SEQRES 2 A 42 GLY VAL CYS ARG HIS LYS ASP THR VAL ASN CYS ARG GLU
SEQRES 3 A 42 ILE PHE LEU ALA ASP CYS TYR ASN ASP GLY GLN LYS CYS
SEQRES 4 A 42 CYS ARG LYS
HELIX 1 1 CYS A 9 ASN A 13 5 5
SHEET 1 S 2 VAL A 15 HIS A 18 0
SHEET 2 S 2 GLN A 37 CYS A 40 -1 O CYS A 40 N VAL A 15
SSBOND 1 CYS A 9 CYS A 39 1555 1555 2.03
SSBOND 2 CYS A 16 CYS A 32 1555 1555 2.03
SSBOND 3 CYS A 24 CYS A 40 1555 1555 2.03
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 - t 30 2 Bytes