Header list of 1q3j.pdb file
Complete list - 10 20 Bytes
HEADER ANTIFUNGAL PROTEIN 30-JUL-03 1Q3J
TITLE SOLUTION STRUCTURE OF ALO3: A NEW KNOTTIN-TYPE ANTIFUNGAL PEPTIDE FROM
TITLE 2 THE INSECT ACROCINUS LONGIMANUS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALO3;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 4 OF THE PEPTIDE IS NATURALLY FOUND IN ACROCINUS LONGIMANUS (GIANT
SOURCE 5 HARLEQUIN BEETLE).
KEYWDS KNOTTIN, CYSTINE-KNOT, ANTIFUNGAL PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR F.BARBAULT,C.LANDON,M.GUENNEUGUES,J.P.MEYER,V.SCHOTT,J.L.DIMARRCQ,
AUTHOR 2 F.VOVELLE
REVDAT 3 27-MAR-13 1Q3J 1 REMARK VERSN
REVDAT 2 24-FEB-09 1Q3J 1 VERSN
REVDAT 1 23-DEC-03 1Q3J 0
JRNL AUTH F.BARBAULT,C.LANDON,M.GUENNEUGUES,J.P.MEYER,V.SCHOTT,
JRNL AUTH 2 J.L.DIMARCQ,F.VOVELLE
JRNL TITL SOLUTION STRUCTURE OF ALO-3: A NEW KNOTTIN-TYPE ANTIFUNGAL
JRNL TITL 2 PEPTIDE FROM THE INSECT ACROCINUS LONGIMANUS.
JRNL REF BIOCHEMISTRY V. 42 14434 2003
JRNL REFN ISSN 0006-2960
JRNL PMID 14661954
JRNL DOI 10.1021/BI035400O
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER, A.T.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: DETERMINATION OF DISULFIDE PATTERN WAS
REMARK 3 DONE USING AMBIGUOUS DISULFIDE RESTRAINTS.
REMARK 4
REMARK 4 1Q3J COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-AUG-03.
REMARK 100 THE RCSB ID CODE IS RCSB019870.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293; 303
REMARK 210 PH : 5.2; 5.2
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : PEPTIDE AT 1.2MM, ACETATE BUFFER
REMARK 210 AT 40MM, 90% H2O, 10% D2O;
REMARK 210 PEPTIDE AT 1.2MM, ACETATE BUFFER
REMARK 210 AT 40MM, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; DQF-COSY; 2D NOESY;
REMARK 210 KINETICS EXCHANGE
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 : NMRPIPE 2.2, NMRVIEW 5.0, ARIA
REMARK 210 1.1, CNS 1.1, MOLMOL 2K1
REMARK 210 METHOD USED : SIMULATED ANNEALING WITH TORSION
REMARK 210 ANGLE SPACE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY AND THE LEAST RESTRAINT
REMARK 210 VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 4
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: 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 ILE A 2 158.03 70.60
REMARK 500 1 LYS A 3 149.03 78.47
REMARK 500 1 CYS A 8 -50.72 -140.88
REMARK 500 1 ASN A 11 24.47 -147.12
REMARK 500 1 HIS A 23 118.58 -164.56
REMARK 500 1 PRO A 26 57.45 -69.73
REMARK 500 2 ILE A 2 147.50 74.66
REMARK 500 2 LYS A 3 148.53 74.94
REMARK 500 2 ASN A 11 -31.93 -162.64
REMARK 500 2 GLN A 14 -46.23 176.59
REMARK 500 2 SER A 19 -35.87 -173.77
REMARK 500 2 TYR A 21 115.08 72.81
REMARK 500 2 TRP A 28 12.12 -158.75
REMARK 500 2 VAL A 29 44.54 31.26
REMARK 500 2 ALA A 30 106.05 -179.09
REMARK 500 2 ARG A 34 -144.35 -83.70
REMARK 500 3 LYS A 3 24.68 -153.55
REMARK 500 3 ASN A 4 121.73 59.08
REMARK 500 3 GLN A 9 64.55 -154.79
REMARK 500 3 GLN A 14 -142.32 -169.46
REMARK 500 3 SER A 19 45.93 -153.71
REMARK 500 3 TYR A 21 74.08 67.31
REMARK 500 4 ASN A 11 36.47 -160.67
REMARK 500 4 PRO A 26 48.03 -66.37
REMARK 500 5 ASN A 4 67.43 -67.75
REMARK 500 5 GLN A 9 77.19 -154.36
REMARK 500 5 ASN A 11 -57.06 69.38
REMARK 500 5 CYS A 22 80.09 -68.62
REMARK 500 5 LYS A 24 44.98 -141.85
REMARK 500 5 ARG A 34 47.69 -90.68
REMARK 500 5 ARG A 35 -147.53 -177.19
REMARK 500 6 LYS A 3 45.14 -86.54
REMARK 500 6 ASN A 11 56.68 -158.41
REMARK 500 6 ASN A 16 149.57 -177.12
REMARK 500 6 TYR A 21 56.94 -96.80
REMARK 500 6 PRO A 26 32.01 -69.03
REMARK 500 6 VAL A 29 -79.58 -85.85
REMARK 500 7 ASN A 11 -56.22 75.30
REMARK 500 7 SER A 13 -58.51 -159.03
REMARK 500 7 GLN A 14 133.65 -171.33
REMARK 500 7 ASN A 16 146.74 -177.20
REMARK 500 7 TYR A 21 117.97 -160.33
REMARK 500 7 GLN A 25 -62.84 -121.34
REMARK 500 7 PRO A 26 -156.67 -85.24
REMARK 500 7 TRP A 28 50.41 27.07
REMARK 500 7 VAL A 29 -57.45 70.75
REMARK 500 7 ALA A 30 146.60 -171.73
REMARK 500 7 ARG A 35 -51.10 72.01
REMARK 500 8 ILE A 2 120.83 70.16
REMARK 500 8 ASN A 11 55.36 -158.49
REMARK 500
REMARK 500 THIS ENTRY HAS 64 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1Q3J A 1 36 UNP P83653 ALO3_ACRLO 1 36
SEQRES 1 A 36 CYS ILE LYS ASN GLY ASN GLY CYS GLN PRO ASN GLY SER
SEQRES 2 A 36 GLN GLY ASN CYS CYS SER GLY TYR CYS HIS LYS GLN PRO
SEQRES 3 A 36 GLY TRP VAL ALA GLY TYR CYS ARG ARG LYS
SHEET 1 A 3 GLY A 7 GLN A 9 0
SHEET 2 A 3 GLY A 31 CYS A 33 -1 O GLY A 31 N GLN A 9
SHEET 3 A 3 CYS A 22 HIS A 23 -1 N HIS A 23 O TYR A 32
SSBOND 1 CYS A 1 CYS A 18 1555 1555 2.03
SSBOND 2 CYS A 8 CYS A 22 1555 1555 2.03
SSBOND 3 CYS A 17 CYS A 33 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 - 10 20 Bytes