Header list of 1m2s.pdb file
Complete list - b 23 2 Bytes
HEADER TOXIN 25-JUN-02 1M2S
TITLE SOLUTION STRUCTURE OF A NEW POTASSIUM CHANNELS BLOCKER FROM THE VENOM
TITLE 2 OF CHINESE SCORPION BUTHUS MARTENSI KARSCH
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TOXIN BMTX3;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: NEUROTOXIN TX3
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII;
SOURCE 3 ORGANISM_COMMON: CHINESE SCORPION;
SOURCE 4 ORGANISM_TAXID: 34649;
SOURCE 5 SECRETION: VENOM
KEYWDS ALPHA/BETA SCAFFOLD, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 25
AUTHOR Y.WANG,M.LI,N.ZHANG,G.WU,G.HU,H.WU
REVDAT 4 23-FEB-22 1M2S 1 REMARK
REVDAT 3 24-FEB-09 1M2S 1 VERSN
REVDAT 2 25-JAN-05 1M2S 1 JRNL AUTHOR
REVDAT 1 06-APR-04 1M2S 0
JRNL AUTH Y.WANG,X.CHEN,N.ZHANG,G.WU,H.WU
JRNL TITL THE SOLUTION STRUCTURE OF BMTX3B, A MEMBER OF THE SCORPION
JRNL TITL 2 TOXIN SUBFAMILY ALPHA-KTX 16
JRNL REF PROTEINS V. 58 489 2005
JRNL REFN ISSN 0887-3585
JRNL PMID 15558557
JRNL DOI 10.1002/PROT.20322
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1B, AMBER 5.0
REMARK 3 AUTHORS : MIKE CARLISLE, DAN STEELE, MIKE MILLER (VNMR),
REMARK 3 PETER KOLLMAN, DAVE CASE, KEN MERZ, THOMAS
REMARK 3 CHEATHAM, CARLOS SIMMERLING, DAVE PEARLMAN (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1M2S COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 01-JUL-02.
REMARK 100 THE DEPOSITION ID IS D_1000016525.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 3.03
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2.5MM; 2.5MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; DQF-COSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1B, XEASY 1994, DYANA 1.5
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25
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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 CYS A 34 CA - CB - SG ANGL. DEV. = 10.9 DEGREES
REMARK 500 2 CYS A 29 CA - CB - SG ANGL. DEV. = 8.0 DEGREES
REMARK 500 2 CYS A 34 CA - CB - SG ANGL. DEV. = 11.6 DEGREES
REMARK 500 3 CYS A 8 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 3 CYS A 34 CA - CB - SG ANGL. DEV. = 11.3 DEGREES
REMARK 500 3 CYS A 36 CA - CB - SG ANGL. DEV. = 7.5 DEGREES
REMARK 500 4 CYS A 34 CA - CB - SG ANGL. DEV. = 9.4 DEGREES
REMARK 500 5 CYS A 29 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 5 CYS A 34 CA - CB - SG ANGL. DEV. = 11.4 DEGREES
REMARK 500 6 CYS A 34 CA - CB - SG ANGL. DEV. = 10.5 DEGREES
REMARK 500 6 CYS A 36 CA - CB - SG ANGL. DEV. = 9.9 DEGREES
REMARK 500 7 CYS A 34 CA - CB - SG ANGL. DEV. = 11.8 DEGREES
REMARK 500 8 CYS A 34 CA - CB - SG ANGL. DEV. = 10.4 DEGREES
REMARK 500 9 CYS A 34 CA - CB - SG ANGL. DEV. = 11.1 DEGREES
REMARK 500 9 CYS A 36 CA - CB - SG ANGL. DEV. = 11.2 DEGREES
REMARK 500 10 CYS A 8 CA - CB - SG ANGL. DEV. = 7.2 DEGREES
REMARK 500 10 CYS A 29 CA - CB - SG ANGL. DEV. = 8.0 DEGREES
REMARK 500 10 CYS A 34 CA - CB - SG ANGL. DEV. = 12.1 DEGREES
REMARK 500 11 CYS A 34 CA - CB - SG ANGL. DEV. = 12.4 DEGREES
REMARK 500 12 CYS A 34 CA - CB - SG ANGL. DEV. = 12.3 DEGREES
REMARK 500 13 CYS A 34 CA - CB - SG ANGL. DEV. = 9.9 DEGREES
REMARK 500 14 CYS A 34 CA - CB - SG ANGL. DEV. = 9.7 DEGREES
REMARK 500 15 CYS A 8 CA - CB - SG ANGL. DEV. = 7.5 DEGREES
REMARK 500 15 CYS A 34 CA - CB - SG ANGL. DEV. = 12.6 DEGREES
REMARK 500 15 ARG A 35 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES
REMARK 500 16 CYS A 29 CA - CB - SG ANGL. DEV. = 7.2 DEGREES
REMARK 500 16 CYS A 34 CA - CB - SG ANGL. DEV. = 11.9 DEGREES
REMARK 500 17 CYS A 34 CA - CB - SG ANGL. DEV. = 12.3 DEGREES
REMARK 500 18 CYS A 8 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 18 CYS A 34 CA - CB - SG ANGL. DEV. = 11.3 DEGREES
REMARK 500 19 CYS A 8 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 19 CYS A 29 CA - CB - SG ANGL. DEV. = 7.9 DEGREES
REMARK 500 19 CYS A 34 CA - CB - SG ANGL. DEV. = 10.9 DEGREES
REMARK 500 20 CYS A 8 CA - CB - SG ANGL. DEV. = 6.8 DEGREES
REMARK 500 20 CYS A 29 CA - CB - SG ANGL. DEV. = 8.2 DEGREES
REMARK 500 20 CYS A 34 CA - CB - SG ANGL. DEV. = 11.4 DEGREES
REMARK 500 21 CYS A 29 CA - CB - SG ANGL. DEV. = 7.4 DEGREES
REMARK 500 21 CYS A 34 CA - CB - SG ANGL. DEV. = 10.6 DEGREES
REMARK 500 22 CYS A 8 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 22 CYS A 29 CA - CB - SG ANGL. DEV. = 7.7 DEGREES
REMARK 500 22 CYS A 34 CA - CB - SG ANGL. DEV. = 11.2 DEGREES
REMARK 500 23 CYS A 29 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 23 CYS A 34 CA - CB - SG ANGL. DEV. = 13.3 DEGREES
REMARK 500 24 CYS A 34 CA - CB - SG ANGL. DEV. = 12.3 DEGREES
REMARK 500 24 CYS A 36 CA - CB - SG ANGL. DEV. = 8.8 DEGREES
REMARK 500 25 CYS A 29 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 25 CYS A 34 CA - CB - SG ANGL. DEV. = 12.8 DEGREES
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 LYS A 7 107.66 -41.04
REMARK 500 1 ALA A 10 155.91 176.25
REMARK 500 1 ASN A 31 -82.37 66.04
REMARK 500 1 ASN A 32 43.29 -157.90
REMARK 500 2 ALA A 10 154.17 178.97
REMARK 500 2 ASN A 31 -82.64 64.43
REMARK 500 2 ASN A 32 43.89 -163.63
REMARK 500 3 VAL A 21 -71.34 -68.65
REMARK 500 3 ASN A 31 -93.05 67.58
REMARK 500 3 ASN A 32 58.51 -154.95
REMARK 500 3 CYS A 36 -129.65 -84.35
REMARK 500 4 ASN A 31 -79.69 65.64
REMARK 500 4 ASN A 32 43.08 -159.31
REMARK 500 5 ASN A 31 -75.58 73.27
REMARK 500 5 ASN A 32 46.94 -168.48
REMARK 500 6 LYS A 7 104.29 -52.22
REMARK 500 6 ASN A 31 -85.31 73.88
REMARK 500 6 ASN A 32 46.19 -152.73
REMARK 500 7 LYS A 7 102.20 -53.60
REMARK 500 7 ALA A 10 156.41 173.54
REMARK 500 7 ASN A 31 -89.45 68.71
REMARK 500 7 ASN A 32 55.28 -161.27
REMARK 500 8 ALA A 10 165.12 174.08
REMARK 500 8 ASN A 31 -77.62 69.40
REMARK 500 8 ASN A 32 39.11 -153.95
REMARK 500 8 CYS A 36 -154.99 -91.15
REMARK 500 9 LYS A 7 101.83 -43.84
REMARK 500 9 ALA A 10 166.24 176.24
REMARK 500 9 ASN A 31 -78.13 66.03
REMARK 500 9 ASN A 32 44.43 -165.26
REMARK 500 10 THR A 22 -49.15 -151.60
REMARK 500 10 ASN A 31 -84.96 70.84
REMARK 500 10 ASN A 32 56.36 -162.34
REMARK 500 11 LYS A 7 101.48 -49.53
REMARK 500 11 ASN A 31 -93.43 61.68
REMARK 500 11 ASN A 32 55.37 -153.35
REMARK 500 12 LYS A 7 106.31 -37.70
REMARK 500 12 ALA A 10 166.43 178.51
REMARK 500 12 ASN A 31 -78.91 69.04
REMARK 500 12 ASN A 32 44.86 -166.63
REMARK 500 13 LYS A 7 106.70 -55.67
REMARK 500 13 ASN A 31 -92.37 63.32
REMARK 500 13 ASN A 32 55.18 -147.68
REMARK 500 14 LYS A 7 95.63 -65.55
REMARK 500 14 ASN A 31 -92.75 68.50
REMARK 500 14 ASN A 32 57.05 -154.46
REMARK 500 15 TRP A 15 -71.43 -60.56
REMARK 500 15 ASN A 31 -88.22 72.27
REMARK 500 15 ASN A 32 52.81 -159.06
REMARK 500 16 LYS A 7 95.41 -61.90
REMARK 500
REMARK 500 THIS ENTRY HAS 78 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 ASP A 5 VAL A 6 2 148.79
REMARK 500 GLY A 2 LEU A 3 7 147.43
REMARK 500 CYS A 8 PHE A 9 22 148.07
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 2 TYR A 37 0.12 SIDE CHAIN
REMARK 500 3 TYR A 37 0.09 SIDE CHAIN
REMARK 500 10 TYR A 37 0.09 SIDE CHAIN
REMARK 500 15 TYR A 37 0.07 SIDE CHAIN
REMARK 500 19 ARG A 35 0.13 SIDE CHAIN
REMARK 500 20 ARG A 35 0.14 SIDE CHAIN
REMARK 500 23 ARG A 35 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BIG RELATED DB: PDB
REMARK 900 1BIG CONTAINS SCORPION TOXIN BMTX1
REMARK 900 RELATED ID: 2BMT RELATED DB: PDB
REMARK 900 2BMT CONTAINS SCORPION TOXIN BMTX2
REMARK 900 RELATED ID: 2CRD RELATED DB: PDB
REMARK 900 2CRD CONTAINS CHARYBDOTOXIN
REMARK 900 RELATED ID: 1LIR RELATED DB: PDB
REMARK 900 1LIR CONTAINS SCORPION TOXIN LQ2
DBREF 1M2S A 1 37 UNP Q9NBG9 SCKM_MESMA 23 59
SEQRES 1 A 37 PHE GLY LEU ILE ASP VAL LYS CYS PHE ALA SER SER GLU
SEQRES 2 A 37 CYS TRP THR ALA CYS LYS LYS VAL THR GLY SER GLY GLN
SEQRES 3 A 37 GLY LYS CYS GLN ASN ASN GLN CYS ARG CYS TYR
HELIX 1 1 ALA A 10 THR A 22 1 13
SHEET 1 A 2 GLY A 27 GLN A 30 0
SHEET 2 A 2 GLN A 33 CYS A 36 -1 O GLN A 33 N GLN A 30
SSBOND 1 CYS A 8 CYS A 29 1555 1555 2.09
SSBOND 2 CYS A 14 CYS A 34 1555 1555 2.05
SSBOND 3 CYS A 18 CYS A 36 1555 1555 2.06
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 - b 23 2 Bytes