Header list of 1cz6.pdb file
Complete list - 16 20 Bytes
HEADER TOXIN 01-SEP-99 1CZ6
TITLE SOLUTION STRUCTURE OF ANDROCTONIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (ANDROCTONIN);
COMPND 3 CHAIN: A;
COMPND 4 OTHER_DETAILS: SYNTHETIC
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ANDROCTONUS AUSTRALIS;
SOURCE 3 ORGANISM_COMMON: SAHARA SCORPION;
SOURCE 4 ORGANISM_TAXID: 6858;
SOURCE 5 OTHER_DETAILS: ANDROCTONUS
KEYWDS BETA SHEET, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR N.MANDARD,F.VOVELLE
REVDAT 5 16-FEB-22 1CZ6 1 REMARK
REVDAT 4 24-FEB-09 1CZ6 1 VERSN
REVDAT 3 01-APR-03 1CZ6 1 JRNL
REVDAT 2 26-SEP-01 1CZ6 3 ATOM
REVDAT 1 12-JAN-00 1CZ6 0
JRNL AUTH N.MANDARD,D.SY,C.MAUFRAIS,J.M.BONMATIN,P.BULET,C.HETRU,
JRNL AUTH 2 F.VOVELLE
JRNL TITL ANDROCTONIN, A NOVEL ANTIMICROBIAL PEPTIDE FROM SCORPION
JRNL TITL 2 ANDROCTONUS AUSTRALIS: SOLUTION STRUCTURE AND MOLECULAR
JRNL TITL 3 DYNAMICS SIMULATIONS IN THE PRESENCE OF A LIPID MONOLAYER.
JRNL REF J.BIOMOL.STRUCT.DYN. V. 17 367 1999
JRNL REFN ISSN 0739-1102
JRNL PMID 10563585
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH L.EHRET-SABATIER,P.BULET
REMARK 1 TITL CHARACTERIZATION OF NOVEL CYSTEIN-RICH ANTIMICROBIAL
REMARK 1 TITL 2 PEPTIDES FROM SCORPION BLOOD
REMARK 1 REF J.BIOL.CHEM. V. 271 29537 1996
REMARK 1 REFN ISSN 0021-9258
REMARK 1 DOI 10.1074/JBC.271.47.29537
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER, A.T. ET AL.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1CZ6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-SEP-99.
REMARK 100 THE DEPOSITION ID IS D_1000009636.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 285
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 3.25 MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DIANA 2.1
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY, TARGET
REMARK 210 FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: 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 5 NE - CZ - NH1 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 CYS A 20 N - CA - C ANGL. DEV. = -18.3 DEGREES
REMARK 500 2 ARG A 1 NE - CZ - NH2 ANGL. DEV. = -3.3 DEGREES
REMARK 500 2 ARG A 11 NE - CZ - NH1 ANGL. DEV. = -3.5 DEGREES
REMARK 500 2 ARG A 12 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 2 ARG A 13 NE - CZ - NH2 ANGL. DEV. = -3.2 DEGREES
REMARK 500 3 ARG A 5 NE - CZ - NH1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 3 CYS A 10 CA - CB - SG ANGL. DEV. = 7.5 DEGREES
REMARK 500 3 ARG A 11 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES
REMARK 500 3 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.0 DEGREES
REMARK 500 3 ARG A 23 NE - CZ - NH1 ANGL. DEV. = -3.5 DEGREES
REMARK 500 4 CYS A 4 CA - CB - SG ANGL. DEV. = 8.3 DEGREES
REMARK 500 4 ARG A 5 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES
REMARK 500 4 ARG A 11 NH1 - CZ - NH2 ANGL. DEV. = 6.9 DEGREES
REMARK 500 4 ARG A 11 NE - CZ - NH2 ANGL. DEV. = -5.0 DEGREES
REMARK 500 4 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -4.4 DEGREES
REMARK 500 4 CYS A 20 CA - CB - SG ANGL. DEV. = 7.3 DEGREES
REMARK 500 5 ARG A 1 NE - CZ - NH1 ANGL. DEV. = -3.5 DEGREES
REMARK 500 5 LYS A 8 N - CA - C ANGL. DEV. = -18.0 DEGREES
REMARK 500 5 ARG A 11 NE - CZ - NH1 ANGL. DEV. = -4.4 DEGREES
REMARK 500 5 ARG A 12 NE - CZ - NH2 ANGL. DEV. = -3.0 DEGREES
REMARK 500 5 CYS A 20 CA - CB - SG ANGL. DEV. = 7.2 DEGREES
REMARK 500 5 ARG A 23 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 6 ARG A 1 NE - CZ - NH2 ANGL. DEV. = -4.3 DEGREES
REMARK 500 6 ARG A 12 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES
REMARK 500 6 ARG A 13 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES
REMARK 500 6 CYS A 20 CA - CB - SG ANGL. DEV. = 6.8 DEGREES
REMARK 500 7 ARG A 1 NE - CZ - NH1 ANGL. DEV. = -3.6 DEGREES
REMARK 500 7 ARG A 5 NE - CZ - NH1 ANGL. DEV. = -3.6 DEGREES
REMARK 500 7 ARG A 11 NE - CZ - NH1 ANGL. DEV. = -3.7 DEGREES
REMARK 500 7 ARG A 12 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES
REMARK 500 7 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.3 DEGREES
REMARK 500 8 ARG A 1 NE - CZ - NH2 ANGL. DEV. = -3.5 DEGREES
REMARK 500 8 CYS A 4 CA - CB - SG ANGL. DEV. = 7.5 DEGREES
REMARK 500 8 ARG A 11 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 8 ARG A 23 NE - CZ - NH2 ANGL. DEV. = -3.2 DEGREES
REMARK 500 9 ARG A 5 NE - CZ - NH1 ANGL. DEV. = -4.1 DEGREES
REMARK 500 9 LYS A 8 N - CA - C ANGL. DEV. = -17.5 DEGREES
REMARK 500 9 ARG A 11 NE - CZ - NH1 ANGL. DEV. = -4.1 DEGREES
REMARK 500 9 ARG A 12 NE - CZ - NH1 ANGL. DEV. = -3.6 DEGREES
REMARK 500 9 ARG A 23 NE - CZ - NH1 ANGL. DEV. = -3.5 DEGREES
REMARK 500 10 ARG A 1 NE - CZ - NH1 ANGL. DEV. = -3.4 DEGREES
REMARK 500 10 ARG A 5 NE - CZ - NH2 ANGL. DEV. = -4.3 DEGREES
REMARK 500 10 ARG A 12 NE - CZ - NH1 ANGL. DEV. = -3.5 DEGREES
REMARK 500 10 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 10 ARG A 23 NE - CZ - NH1 ANGL. DEV. = -3.4 DEGREES
REMARK 500 11 ARG A 5 NE - CZ - NH2 ANGL. DEV. = -3.3 DEGREES
REMARK 500 11 ARG A 11 NE - CZ - NH1 ANGL. DEV. = -3.3 DEGREES
REMARK 500 11 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.4 DEGREES
REMARK 500 11 ARG A 23 NE - CZ - NH1 ANGL. DEV. = -3.2 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 94 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 VAL A 3 50.02 -140.41
REMARK 500 1 ASN A 22 84.34 76.20
REMARK 500 1 PRO A 24 70.47 -62.77
REMARK 500 2 ASN A 22 66.37 39.46
REMARK 500 2 PRO A 24 37.86 -78.18
REMARK 500 3 ARG A 12 -58.43 -4.60
REMARK 500 3 ARG A 13 42.58 -148.13
REMARK 500 3 ASN A 22 68.82 39.99
REMARK 500 3 PRO A 24 79.51 -59.77
REMARK 500 4 VAL A 3 -159.61 -128.38
REMARK 500 4 ARG A 12 -47.91 -24.15
REMARK 500 4 TYR A 17 -157.20 -124.07
REMARK 500 4 ASN A 22 73.18 26.84
REMARK 500 4 PRO A 24 24.69 -76.44
REMARK 500 5 SER A 2 127.18 124.30
REMARK 500 5 ARG A 12 16.83 46.82
REMARK 500 5 TYR A 17 -153.73 -119.59
REMARK 500 5 THR A 21 -52.46 -27.94
REMARK 500 5 ASN A 22 78.13 66.31
REMARK 500 5 PRO A 24 59.19 -100.19
REMARK 500 6 SER A 2 55.72 7.01
REMARK 500 6 ASN A 22 69.08 27.09
REMARK 500 7 ARG A 12 -55.33 -19.39
REMARK 500 7 TYR A 17 -160.26 -160.49
REMARK 500 7 ASN A 22 52.62 33.62
REMARK 500 8 CYS A 4 -168.12 40.03
REMARK 500 8 ARG A 12 -51.75 -23.67
REMARK 500 9 SER A 2 77.48 -101.61
REMARK 500 9 ARG A 12 -47.13 -7.16
REMARK 500 9 ASN A 22 85.74 61.53
REMARK 500 9 PRO A 24 76.54 -61.56
REMARK 500 10 ARG A 12 -49.20 -16.81
REMARK 500 10 ASN A 22 55.18 31.37
REMARK 500 10 PRO A 24 71.32 -52.09
REMARK 500 11 SER A 2 177.42 114.42
REMARK 500 11 ARG A 12 61.71 9.40
REMARK 500 11 ARG A 13 48.70 35.22
REMARK 500 11 ASN A 22 78.52 54.68
REMARK 500 11 PRO A 24 80.21 -65.15
REMARK 500 12 SER A 2 -177.20 75.02
REMARK 500 12 ARG A 12 -45.94 -29.78
REMARK 500 12 THR A 21 -69.57 -129.41
REMARK 500 13 SER A 2 -174.03 69.52
REMARK 500 13 ARG A 12 44.91 29.73
REMARK 500 13 ARG A 13 42.52 27.87
REMARK 500 13 TYR A 17 -169.57 -160.52
REMARK 500 13 ASN A 22 67.10 -106.69
REMARK 500 14 TYR A 17 -159.41 -158.40
REMARK 500 14 PRO A 24 75.35 -58.53
REMARK 500 15 SER A 2 -169.38 179.03
REMARK 500
REMARK 500 THIS ENTRY HAS 75 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 ARG A 23 PRO A 24 20 146.83
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 1 ARG A 1 0.31 SIDE CHAIN
REMARK 500 1 ARG A 5 0.23 SIDE CHAIN
REMARK 500 1 ARG A 11 0.25 SIDE CHAIN
REMARK 500 1 ARG A 12 0.28 SIDE CHAIN
REMARK 500 1 ARG A 13 0.31 SIDE CHAIN
REMARK 500 1 ARG A 23 0.29 SIDE CHAIN
REMARK 500 2 ARG A 1 0.31 SIDE CHAIN
REMARK 500 2 ARG A 5 0.26 SIDE CHAIN
REMARK 500 2 ARG A 11 0.19 SIDE CHAIN
REMARK 500 2 ARG A 12 0.32 SIDE CHAIN
REMARK 500 2 ARG A 13 0.32 SIDE CHAIN
REMARK 500 2 ARG A 23 0.31 SIDE CHAIN
REMARK 500 3 ARG A 1 0.30 SIDE CHAIN
REMARK 500 3 ARG A 5 0.32 SIDE CHAIN
REMARK 500 3 ARG A 12 0.29 SIDE CHAIN
REMARK 500 3 ARG A 13 0.29 SIDE CHAIN
REMARK 500 3 ARG A 23 0.20 SIDE CHAIN
REMARK 500 4 ARG A 1 0.31 SIDE CHAIN
REMARK 500 4 ARG A 5 0.33 SIDE CHAIN
REMARK 500 4 ARG A 11 0.32 SIDE CHAIN
REMARK 500 4 ARG A 12 0.31 SIDE CHAIN
REMARK 500 4 ARG A 13 0.30 SIDE CHAIN
REMARK 500 4 ARG A 23 0.30 SIDE CHAIN
REMARK 500 5 ARG A 1 0.31 SIDE CHAIN
REMARK 500 5 ARG A 5 0.32 SIDE CHAIN
REMARK 500 5 ARG A 11 0.26 SIDE CHAIN
REMARK 500 5 ARG A 12 0.31 SIDE CHAIN
REMARK 500 5 ARG A 13 0.31 SIDE CHAIN
REMARK 500 5 ARG A 23 0.31 SIDE CHAIN
REMARK 500 6 ARG A 1 0.15 SIDE CHAIN
REMARK 500 6 ARG A 5 0.30 SIDE CHAIN
REMARK 500 6 ARG A 11 0.29 SIDE CHAIN
REMARK 500 6 ARG A 12 0.32 SIDE CHAIN
REMARK 500 6 ARG A 13 0.30 SIDE CHAIN
REMARK 500 6 ARG A 23 0.25 SIDE CHAIN
REMARK 500 7 ARG A 1 0.30 SIDE CHAIN
REMARK 500 7 ARG A 5 0.25 SIDE CHAIN
REMARK 500 7 ARG A 11 0.30 SIDE CHAIN
REMARK 500 7 ARG A 12 0.32 SIDE CHAIN
REMARK 500 7 ARG A 13 0.32 SIDE CHAIN
REMARK 500 7 ARG A 23 0.23 SIDE CHAIN
REMARK 500 8 ARG A 1 0.31 SIDE CHAIN
REMARK 500 8 ARG A 5 0.25 SIDE CHAIN
REMARK 500 8 ARG A 11 0.25 SIDE CHAIN
REMARK 500 8 ARG A 12 0.29 SIDE CHAIN
REMARK 500 8 ARG A 13 0.32 SIDE CHAIN
REMARK 500 8 ARG A 23 0.28 SIDE CHAIN
REMARK 500 9 ARG A 1 0.31 SIDE CHAIN
REMARK 500 9 ARG A 5 0.28 SIDE CHAIN
REMARK 500 9 ARG A 11 0.32 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 118 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1CZ6 A 1 25 UNP P56684 ANDT_ANDAU 1 25
SEQRES 1 A 25 ARG SER VAL CYS ARG GLN ILE LYS ILE CYS ARG ARG ARG
SEQRES 2 A 25 GLY GLY CYS TYR TYR LYS CYS THR ASN ARG PRO TYR
SHEET 1 A 2 GLN A 6 ILE A 9 0
SHEET 2 A 2 TYR A 17 CYS A 20 -1 N TYR A 17 O ILE A 9
SSBOND 1 CYS A 4 CYS A 20 1555 1555 2.02
SSBOND 2 CYS A 10 CYS A 16 1555 1555 2.02
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 - 16 20 Bytes