Header list of 1qs3.pdb file
Complete list - 14 20 Bytes
HEADER TOXIN 25-JUN-99 1QS3
TITLE NMR SOLUTION CONFORMATION OF AN ANTITOXIC ANALOG OF ALPHA-CONOTOXIN GI
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DES-GLU1-[CYS3ALA]-DES-CYS13-ALPHA CONOTOXIN GI;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS CONOTOXIN, ANTITOXIC ANALOG, NICOTINIC ACETYLCHOLINE RECEPTOR, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR K.H.MOK,K.-H.HAN
REVDAT 4 12-MAR-14 1QS3 1 JRNL VERSN
REVDAT 3 24-FEB-09 1QS3 1 VERSN
REVDAT 2 01-APR-03 1QS3 1 JRNL
REVDAT 1 06-OCT-99 1QS3 0
JRNL AUTH K.H.MOK,K.H.HAN
JRNL TITL NMR SOLUTION CONFORMATION OF AN ANTITOXIC ANALOGUE OF
JRNL TITL 2 ALPHA-CONOTOXIN GI: IDENTIFICATION OF A COMMON NICOTINIC
JRNL TITL 3 ACETYLCHOLINE RECEPTOR ALPHA 1-SUBUNIT BINDING SURFACE FOR
JRNL TITL 4 SMALL LIGANDS AND ALPHA-CONOTOXINS.
JRNL REF BIOCHEMISTRY V. 38 11895 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10508392
JRNL DOI 10.1021/BI990558N
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 TITL CONUS PEPTIDES AS CHEMICAL PROBES FOR RECEPTORS AND ION
REMARK 1 TITL 2 CHANNELS
REMARK 1 REF CHEM.REV. V. 93 1923 1993
REMARK 1 REFN ISSN 0009-2665
REMARK 1 REFERENCE 2
REMARK 1 TITL DEVELOPMENT OF ANTAGONISTS OF DES-GLU1-CONOTOXIN GI
REMARK 1 REF PEPTIDES: CHEMISTRY, 505 1990
REMARK 1 REF 2 STRUCTURE AND BIOLOGY, J.
REMARK 1 REF 3 RIVIER AND G.B. MARSHALL,
REMARK 1 REF 4 EDS, ESCOM, LEIDEN
REMARK 1 REFERENCE 3
REMARK 1 TITL PARALYTIC ACTIVITY OF (DES-GLU1)CONOTOXIN GI ANALOGS IN THE
REMARK 1 TITL 2 MOUSE DIAPHRAGM
REMARK 1 REF INT.J.PEPT.PROTEIN RES. V. 34 455 1989
REMARK 1 REFN ISSN 0367-8377
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER 2.9.7
REMARK 3 AUTHORS : MSI-BIOSYM
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1QS3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-JUN-99.
REMARK 100 THE RCSB ID CODE IS RCSB009233.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 277.00
REMARK 210 PH : 3.80
REMARK 210 IONIC STRENGTH : <0.05M
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : ALPHA-CONOTOXIN GI ANALOG 15,
REMARK 210 5MM; ALPHA-CONOTOXIN GI ANALOG
REMARK 210 15, 5MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; PE-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 5.3, FELIX 95.0, DGII 95.0,
REMARK 210 MARDIGRAS 3.2
REMARK 210 METHOD USED : DISTANCE GEOMETRY AND RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 10,11,26
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE DETERMINED USING 2D 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 LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 2 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 3 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 4 HIS A 9 CG HIS A 9 CD2 0.056
REMARK 500 5 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 6 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 7 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 8 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 9 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 10 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 11 HIS A 9 CG HIS A 9 CD2 0.056
REMARK 500 12 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 13 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 14 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 15 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 17 HIS A 9 CG HIS A 9 CD2 0.056
REMARK 500 18 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 19 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 20 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 21 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500 22 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 23 HIS A 9 CG HIS A 9 CD2 0.056
REMARK 500 24 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 25 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 26 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 27 HIS A 9 CG HIS A 9 CD2 0.055
REMARK 500 29 HIS A 9 CG HIS A 9 CD2 0.056
REMARK 500 30 HIS A 9 CG HIS A 9 CD2 0.054
REMARK 500
REMARK 500 REMARK: NULL
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 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 2 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 3 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 4 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 4 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 5 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 5 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 6 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 6 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 7 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 7 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 7.9 DEGREES
REMARK 500 8 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 8 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 9 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 9 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 10 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 10 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 11 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 11 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 12 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 12 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 13 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 13 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 14 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 14 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 15 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 15 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 16 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 16 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 17 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 17 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 18 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 18 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 19 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 19 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 20 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 20 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 21 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 21 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 22 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 22 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 23 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 23 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 24 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 24 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500 25 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 25 HIS A 9 ND1 - CE1 - NE2 ANGL. DEV. = 8.0 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 60 ANGLE DEVIATIONS.
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 HIS A 9 -74.65 -137.03
REMARK 500 2 HIS A 9 -67.04 -137.60
REMARK 500 3 CYS A 6 -60.16 -152.39
REMARK 500 3 HIS A 9 -71.85 -134.92
REMARK 500 4 HIS A 9 -62.60 -143.65
REMARK 500 5 CYS A 6 -69.78 -93.92
REMARK 500 5 HIS A 9 -68.01 -135.08
REMARK 500 6 CYS A 6 -71.21 -133.08
REMARK 500 6 HIS A 9 -71.63 -136.26
REMARK 500 7 HIS A 9 -65.05 -144.33
REMARK 500 8 HIS A 9 -71.92 -138.09
REMARK 500 9 CYS A 6 -71.50 -98.78
REMARK 500 9 HIS A 9 -66.68 -136.26
REMARK 500 10 CYS A 6 -71.76 -94.53
REMARK 500 10 HIS A 9 -71.85 -134.18
REMARK 500 11 HIS A 9 -62.73 -144.15
REMARK 500 12 CYS A 6 -67.69 -94.10
REMARK 500 12 HIS A 9 -71.35 -136.03
REMARK 500 13 HIS A 9 -71.69 -134.45
REMARK 500 14 HIS A 9 -66.31 -137.35
REMARK 500 15 CYS A 6 -69.91 -129.38
REMARK 500 15 HIS A 9 -64.57 -142.58
REMARK 500 16 HIS A 9 -68.13 -137.60
REMARK 500 17 CYS A 6 -68.94 -96.25
REMARK 500 17 HIS A 9 -71.56 -135.77
REMARK 500 18 CYS A 6 -71.11 -96.09
REMARK 500 18 HIS A 9 -71.37 -135.71
REMARK 500 19 CYS A 6 -60.53 -144.51
REMARK 500 19 HIS A 9 -69.96 -143.23
REMARK 500 20 CYS A 6 -70.51 -138.85
REMARK 500 20 HIS A 9 -72.05 -137.18
REMARK 500 21 CYS A 6 -70.57 -137.70
REMARK 500 21 HIS A 9 -71.58 -136.14
REMARK 500 22 CYS A 6 -70.46 -127.59
REMARK 500 22 HIS A 9 -66.98 -135.47
REMARK 500 23 CYS A 6 -68.71 -93.00
REMARK 500 23 HIS A 9 -71.61 -133.13
REMARK 500 24 HIS A 9 -65.95 -136.88
REMARK 500 25 HIS A 9 -75.21 -138.32
REMARK 500 26 CYS A 6 -57.54 -149.38
REMARK 500 26 HIS A 9 -67.60 -135.64
REMARK 500 27 CYS A 6 -70.57 -124.03
REMARK 500 27 HIS A 9 -71.51 -133.20
REMARK 500 28 CYS A 6 -69.93 -96.67
REMARK 500 28 HIS A 9 -68.88 -134.11
REMARK 500 29 HIS A 9 -71.38 -135.06
REMARK 500 30 CYS A 6 -57.72 -143.95
REMARK 500 30 HIS A 9 -69.24 -141.35
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1QS3 A 1 11 UNP P01519 CXAA_CONGE 2 12
SEQRES 1 A 12 CYS ALA ASN PRO ALA CYS GLY ARG HIS TYR SER NH2
HET NH2 A 12 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
SSBOND 1 CYS A 1 CYS A 6 1555 1555 2.00
LINK C SER A 11 N NH2 A 12 1555 1555 1.33
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 - 14 20 Bytes