Header list of 1hp9.pdb file
Complete list - 23 202 Bytes
HEADER TOXIN 12-DEC-00 1HP9 TITLE KAPPA-HEFUTOXINS: A NOVEL CLASS OF POTASSIUM CHANNEL TOXINS FROM TITLE 2 SCORPION VENOM CAVEAT 1HP9 CHIRALITY ERROR AT THE CD CENTER OF ARG A 21. COMPND MOL_ID: 1; COMPND 2 MOLECULE: KAPPA-HEFUTOXIN 1; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN THE SCORPION, SOURCE 4 HETEROMETRUS FULVIPES KEYWDS SCORPION TOXIN, GATING MODIFIER, VOLTAGE-GATED POTASSIUM CHANNEL, KEYWDS 2 TOXIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR K.N.SRINIVASAN,V.SIVARAJA,I.HUYS,T.SASAKI,B.CHENG,T.K.S.KUMAR,K.SATO, AUTHOR 2 J.TYTGAT,C.YU,C.S.BRIAN CHIA,S.RANGANATHAN,J.H.BOWIE,R.M.KINI, AUTHOR 3 P.GOPALAKRISHNAKONE REVDAT 4 23-FEB-22 1HP9 1 REMARK REVDAT 3 24-FEB-09 1HP9 1 VERSN REVDAT 2 01-APR-03 1HP9 1 JRNL REVDAT 1 28-AUG-02 1HP9 0 JRNL AUTH K.N.SRINIVASAN,V.SIVARAJA,I.HUYS,T.SASAKI,B.CHENG,T.K.KUMAR, JRNL AUTH 2 K.SATO,J.TYTGAT,C.YU,B.C.SAN,S.RANGANATHAN,H.J.BOWIE, JRNL AUTH 3 R.M.KINI,P.GOPALAKRISHNAKONE JRNL TITL KAPPA-HEFUTOXIN1, A NOVEL TOXIN FROM THE SCORPION JRNL TITL 2 HETEROMETRUS FULVIPES WITH UNIQUE STRUCTURE AND FUNCTION. JRNL TITL 3 IMPORTANCE OF THE FUNCTIONAL DIAD IN POTASSIUM CHANNEL JRNL TITL 4 SELECTIVITY. JRNL REF J.BIOL.CHEM. V. 277 30040 2002 JRNL REFN ISSN 0021-9258 JRNL PMID 12034709 JRNL DOI 10.1074/JBC.M111258200 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 5.3 REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HP9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 18-DEC-00. REMARK 100 THE DEPOSITION ID IS D_1000012499. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310 REMARK 210 PH : 3.5 REMARK 210 IONIC STRENGTH : 10 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 18.59MG OF HEFUTOXIN1 WAS REMARK 210 DISSOLVED IN 0.70ML OF WATER / REMARK 210 D2O (9:1 BY VOLUME) CONTAINING REMARK 210 50MM OF PHOSPHATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : MOLECULAR DYNAMICS/SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED BY 2D NMR 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 HIS A 2 CA - CB - CG ANGL. DEV. = -13.3 DEGREES REMARK 500 ARG A 10 CG - CD - NE ANGL. DEV. = -13.7 DEGREES REMARK 500 ARG A 10 NE - CZ - NH2 ANGL. DEV. = -5.4 DEGREES REMARK 500 ARG A 21 CG - CD - NE ANGL. DEV. = 21.2 DEGREES REMARK 500 ARG A 21 CD - NE - CZ ANGL. DEV. = -9.3 DEGREES REMARK 500 ARG A 21 NE - CZ - NH1 ANGL. DEV. = -8.1 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 HIS A 2 89.03 73.34 REMARK 500 ARG A 6 -98.67 -94.84 REMARK 500 GLU A 11 -71.49 -70.05 REMARK 500 ARG A 21 -75.23 -90.38 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 GLY A 1 HIS A 2 125.44 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 ARG A 21 0.34 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1HP9 A 1 22 UNP P82850 TX1_HETFU 1 22 SEQRES 1 A 22 GLY HIS ALA CYS TYR ARG ASN CYS TRP ARG GLU GLY ASN SEQRES 2 A 22 ASP GLU GLU THR CYS LYS GLU ARG CYS HELIX 1 1 ARG A 6 ASN A 13 1 8 HELIX 2 2 GLU A 16 CYS A 22 1 7 SSBOND 1 CYS A 4 CYS A 22 1555 1555 2.00 SSBOND 2 CYS A 8 CYS A 18 1555 1555 2.04 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
Complete list - 23 202 Bytes