Header list of 1q2k.pdb file
Complete list - 2 20 Bytes
HEADER TOXIN 25-JUL-03 1Q2K
TITLE SOLUTION STRUCTURE OF BMBKTX1 A NEW POTASSIUM CHANNEL BLOCKER FROM THE
TITLE 2 CHINESE SCORPION BUTHUS MARTENSI KARSCH
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NEUROTOXIN BMK37;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: BMBKTX1;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SOLID PHASE PEPTIDE SYNTHESIS
KEYWDS ALPHA-HELIX, BETA-SHEET, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 21
MDLTYP MINIMIZED AVERAGE
AUTHOR Z.CAI,C.XU,Y.XU,W.LU,C.W.CHI,Y.SHI,J.WU
REVDAT 4 02-MAR-22 1Q2K 1 REMARK
REVDAT 3 24-FEB-09 1Q2K 1 VERSN
REVDAT 2 13-APR-04 1Q2K 1 JRNL
REVDAT 1 09-SEP-03 1Q2K 0
JRNL AUTH Z.CAI,C.XU,Y.XU,W.LU,C.W.CHI,Y.SHI,J.WU
JRNL TITL SOLUTION STRUCTURE OF BMBKTX1, A NEW BK(CA)(1) CHANNEL
JRNL TITL 2 BLOCKER FROM THE CHINESE SCORPION BUTHUS MARTENSI KARSCH(,).
JRNL REF BIOCHEMISTRY V. 43 3764 2004
JRNL REFN ISSN 0006-2960
JRNL PMID 15049683
JRNL DOI 10.1021/BI035412+
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.0, CNS 1.0
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE
REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,SIMONSON,
REMARK 3 WARREN (CNS), BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,
REMARK 3 JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1Q2K COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-JUL-03.
REMARK 100 THE DEPOSITION ID IS D_1000019835.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300; 292
REMARK 210 PH : 5.0; 5.0
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 3MM BMBKTX1, 0.45ML OF 90% H2O,
REMARK 210 10% D2O (V/V); PH 5.0; 3MM
REMARK 210 BMBKTX1, 99.96% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XEASY 3.2, DIANA 2.8
REMARK 210 METHOD USED : SIMULATED ANNEALING, ENERGY
REMARK 210 MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 21
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: THE STRUCTURES ARE BASED ON A TOTAL OF 322 RESTRAINTS, 287
REMARK 210 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 21 DIHEDRAL ANGLE
REMARK 210 RESTRAINTS, 14 DISTANCE RESTRAINTS FROM HYDROGEN BONDS
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
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 SER A 19 -173.95 165.66
REMARK 500 1 ILE A 23 -146.24 -96.87
REMARK 500 1 SER A 25 35.38 -177.12
REMARK 500 2 SER A 19 174.79 175.16
REMARK 500 2 ILE A 23 -137.38 -94.90
REMARK 500 2 SER A 25 36.52 -175.40
REMARK 500 2 TYR A 30 76.66 -113.27
REMARK 500 3 SER A 19 -175.43 163.51
REMARK 500 3 ILE A 23 -139.99 -97.26
REMARK 500 3 SER A 25 32.45 -177.06
REMARK 500 4 SER A 19 -172.95 158.59
REMARK 500 4 ILE A 23 -144.26 -100.28
REMARK 500 4 SER A 25 35.70 -177.78
REMARK 500 5 SER A 19 172.63 174.00
REMARK 500 5 ILE A 23 -136.45 -94.66
REMARK 500 5 SER A 25 37.07 -176.20
REMARK 500 5 TYR A 30 75.59 -116.19
REMARK 500 6 SER A 19 176.00 172.40
REMARK 500 6 ILE A 23 -138.08 -94.95
REMARK 500 6 SER A 25 35.81 -175.69
REMARK 500 6 TYR A 30 75.06 -113.88
REMARK 500 7 SER A 19 174.45 177.18
REMARK 500 7 ILE A 23 -149.15 -113.84
REMARK 500 7 SER A 25 38.68 -173.63
REMARK 500 7 TYR A 30 77.56 -117.24
REMARK 500 8 SER A 19 -174.22 160.87
REMARK 500 8 ILE A 23 -141.72 -101.56
REMARK 500 8 SER A 25 32.27 -177.04
REMARK 500 9 SER A 19 -174.00 161.66
REMARK 500 9 ILE A 23 -149.65 -98.35
REMARK 500 9 SER A 25 35.01 -175.82
REMARK 500 10 SER A 19 -174.01 163.11
REMARK 500 10 ILE A 23 -149.59 -111.49
REMARK 500 10 SER A 25 37.32 -175.05
REMARK 500 11 SER A 19 -174.42 164.52
REMARK 500 11 ILE A 23 -141.55 -95.89
REMARK 500 11 SER A 25 36.35 -176.53
REMARK 500 12 SER A 19 -174.01 162.29
REMARK 500 12 ILE A 23 -141.12 -100.67
REMARK 500 12 SER A 25 33.46 -177.17
REMARK 500 13 SER A 19 -176.70 163.13
REMARK 500 13 ILE A 23 -143.47 -100.94
REMARK 500 13 SER A 25 28.70 -175.55
REMARK 500 14 SER A 19 -174.01 163.11
REMARK 500 14 ILE A 23 -149.59 -111.49
REMARK 500 14 SER A 25 37.32 -175.05
REMARK 500 15 ALA A 2 86.22 -64.76
REMARK 500 15 SER A 19 -175.52 160.64
REMARK 500 15 ILE A 23 -149.50 -100.82
REMARK 500 15 SER A 25 33.38 -176.16
REMARK 500
REMARK 500 THIS ENTRY HAS 71 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1Q2K A 1 31 UNP P83407 SCBX_MESMA 1 31
SEQRES 1 A 31 ALA ALA CYS TYR SER SER ASP CYS ARG VAL LYS CYS VAL
SEQRES 2 A 31 ALA MET GLY PHE SER SER GLY LYS CYS ILE ASN SER LYS
SEQRES 3 A 31 CYS LYS CYS TYR LYS
HELIX 1 1 TYR A 4 MET A 15 1 12
SHEET 1 A 2 GLY A 20 CYS A 22 0
SHEET 2 A 2 CYS A 27 CYS A 29 -1 O LYS A 28 N LYS A 21
SSBOND 1 CYS A 3 CYS A 22 1555 1555 2.03
SSBOND 2 CYS A 8 CYS A 27 1555 1555 2.03
SSBOND 3 CYS A 12 CYS A 29 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 - 2 20 Bytes