Header list of 1q01.pdb file
Complete list - r 2 2 Bytes
HEADER BLOOD CLOTTING 15-JUL-03 1Q01
TITLE LEBETIN PEPTIDES, A NEW CLASS OF POTENT AGGREGATION INHIBITORS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LEBETIN 2 ISOFORM ALPHA;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: MACROVIPERA LEBETINA;
SOURCE 3 ORGANISM_COMMON: LEVANTINE VIPER;
SOURCE 4 ORGANISM_TAXID: 8709;
SOURCE 5 SECRETION: VENOM
KEYWDS BETA-BULGED HAIRPAIN, BLOOD CLOTTING
EXPDTA SOLUTION NMR
NUMMDL 24
AUTHOR A.MOSBAH,N.MARRAKCHI,M.J.GANZALEZ,J.VAN RIETSCHOTEN,E.GIRALT,M.EL
AUTHOR 2 AYEB,H.ROCHAT,J.M.SABATIER,H.DARBON,K.MABROUK
REVDAT 3 02-MAR-22 1Q01 1 REMARK
REVDAT 2 24-FEB-09 1Q01 1 VERSN
REVDAT 1 03-MAY-05 1Q01 0
JRNL AUTH A.MOSBAH,N.MARRAKCHI,M.J.GANZALEZ,J.VAN RIETSCHOTEN,
JRNL AUTH 2 E.GIRALT,M.EL AYEB,H.ROCHAT,J.M.SABATIER,H.DARBON,K.MABROUK
JRNL TITL LEBETIN PEPTIDES, A NEW CLASS OF POTENT AGGREGATION
JRNL TITL 2 INHIBITORS
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR, CNS
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE
REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,
REMARK 3 SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1Q01 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-JUL-03.
REMARK 100 THE DEPOSITION ID IS D_1000019745.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 280; 283
REMARK 210 PH : 3; 3
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 90% H2O, 10% D2O; 90% H2O, 10%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR, XEASY, DIANA
REMARK 210 METHOD USED : DIANA AND CNS, DISTANCE
REMARK 210 GEOMETRY, SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 24
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM,
REMARK 210 STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY,
REMARK 210 STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY,TARGET
REMARK 210 FUNCTION
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: 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 ASP A 2 -68.10 68.49
REMARK 500 1 LYS A 8 178.55 -51.14
REMARK 500 1 PRO A 11 63.34 -69.98
REMARK 500 1 ASN A 12 112.90 61.24
REMARK 500 1 CYS A 14 -164.91 -57.65
REMARK 500 1 LYS A 18 49.30 -90.81
REMARK 500 1 ILE A 22 173.83 54.51
REMARK 500 2 LYS A 4 77.01 -108.40
REMARK 500 2 LYS A 7 161.53 59.70
REMARK 500 2 ASN A 12 -168.29 -165.48
REMARK 500 2 CYS A 14 156.67 60.65
REMARK 500 2 LYS A 18 96.18 74.90
REMARK 500 2 ASP A 20 160.82 58.46
REMARK 500 2 ILE A 22 173.61 54.58
REMARK 500 2 ASN A 31 -178.71 -56.57
REMARK 500 2 LYS A 32 73.60 59.87
REMARK 500 2 ASP A 34 56.42 -105.36
REMARK 500 2 ASN A 36 -73.64 66.10
REMARK 500 2 LYS A 37 -41.78 -175.15
REMARK 500 3 ASP A 2 80.59 -153.90
REMARK 500 3 ASN A 12 -178.48 -179.62
REMARK 500 3 PHE A 15 -178.33 -59.07
REMARK 500 3 HIS A 17 -178.29 -56.06
REMARK 500 3 LYS A 18 48.82 -88.04
REMARK 500 3 ASP A 20 105.31 54.82
REMARK 500 3 LEU A 28 170.67 -47.17
REMARK 500 3 ASP A 34 61.76 -69.94
REMARK 500 3 ASN A 36 97.01 -50.74
REMARK 500 4 ASN A 3 93.07 -162.92
REMARK 500 4 LYS A 4 109.25 -59.13
REMARK 500 4 ASN A 12 91.97 43.41
REMARK 500 4 PHE A 15 171.96 -59.69
REMARK 500 4 LYS A 18 48.68 -90.73
REMARK 500 4 SER A 24 -74.76 -59.74
REMARK 500 4 LEU A 28 -178.45 -52.43
REMARK 500 4 CYS A 30 -53.38 -126.33
REMARK 500 4 LYS A 32 92.84 -60.04
REMARK 500 5 PRO A 11 84.17 -69.84
REMARK 500 5 PHE A 15 -179.03 -52.67
REMARK 500 5 LYS A 18 48.95 -90.90
REMARK 500 5 HIS A 25 -61.67 -124.35
REMARK 500 5 LEU A 28 170.78 -55.25
REMARK 500 5 CYS A 30 -53.75 -149.09
REMARK 500 5 ASN A 36 -73.44 65.83
REMARK 500 6 PRO A 11 84.25 -69.91
REMARK 500 6 CYS A 14 177.75 52.63
REMARK 500 6 LYS A 18 99.26 166.92
REMARK 500 6 ASP A 20 162.78 56.36
REMARK 500 6 ILE A 22 161.02 -42.20
REMARK 500 6 LEU A 28 -174.75 -67.35
REMARK 500
REMARK 500 THIS ENTRY HAS 255 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1Q01 A 1 38 UNP Q7LZ09 Q7LZ09_VIPLE 1 38
SEQRES 1 A 38 GLY ASP ASN LYS PRO PRO LYS LYS GLY PRO PRO ASN GLY
SEQRES 2 A 38 CYS PHE GLY HIS LYS ILE ASP ARG ILE GLY SER HIS SER
SEQRES 3 A 38 GLY LEU GLY CYS ASN LYS VAL ASP ASP ASN LYS GLY
SSBOND 1 CYS A 14 CYS A 30 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 - r 2 2 Bytes