Header list of 1dsr.pdb file
Complete list - 29 20 Bytes
HEADER ANTIBIOTIC 05-JUL-96 1DSR
TITLE PEPTIDE ANTIBIOTIC, NMR, 6 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: RAMOPLANIN A2;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: A-166686,MDL 62,198)
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOPLANES SP.;
SOURCE 3 ORGANISM_TAXID: 1871;
SOURCE 4 STRAIN: ATCC 33076
KEYWDS RAMOPLANIN, ANTIBIOTIC, INHIBITOR, GLYCOLIPODESPSIPEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 6
AUTHOR M.KURZ,W.GUBA
REVDAT 5 29-JUL-20 1DSR 1 COMPND REMARK HETNAM LINK
REVDAT 5 2 1 ATOM
REVDAT 4 27-JUL-11 1DSR 1 ATOM REMARK
REVDAT 3 13-JUL-11 1DSR 1 VERSN
REVDAT 2 24-FEB-09 1DSR 1 VERSN
REVDAT 1 12-FEB-97 1DSR 0
JRNL AUTH M.KURZ,W.GUBA
JRNL TITL 3D STRUCTURE OF RAMOPLANIN: A POTENT INHIBITOR OF BACTERIAL
JRNL TITL 2 CELL WALL SYNTHESIS.
JRNL REF BIOCHEMISTRY V. 35 12570 1996
JRNL REFN ISSN 0006-2960
JRNL PMID 8823194
JRNL DOI 10.1021/BI961017Q
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NULL
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1DSR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000172927.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 313
REMARK 210 PH : 4.6
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX 600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 450
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 6
REMARK 210 CONFORMERS, SELECTION CRITERIA : ENERGY MINIMIZED SNAPSHOT EVERY
REMARK 210 75 PS
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 400
REMARK 400 COMPOUND
REMARK 400 RAMOPLANIN IS A CYCLIC LIPOGLYCOPEPTIDE.
REMARK 400 HERE, RAMOPLANIN IS REPRESENTED BY GROUPING TOGETHER THE
REMARK 400 SEQUENCE (SEQRES) A FATTY ACID (FA7) AND TWO LIGANDS (HET) MAN.
REMARK 400
REMARK 400 THE RAMOPLANIN A2 IS LIPOGLYCOPEPTIDE, A MEMBER OF ANTIBIOTIC CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: RAMOPLANIN A2
REMARK 400 CHAIN: A, B
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 COMPONENT_2: RESIDUE FA7
REMARK 400 COMPONENT_3: RESIDUE MAN, 2 COPIES
REMARK 400 DESCRIPTION: RAMOPLANIN A2 IS A CYCLIC HEPTADECAMER
REMARK 400 LIPOGLYCODEPSIPEPTIDE. THE SCAFFOLD IS A HEPTA
REMARK 400 CYCLIC PEPTIDE GLYCOSYLATED BY ONE DISACCHARIDE AND
REMARK 400 A FATTY ACID AT THE N-TERM.
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 H2 ASN A 1 C2 FA7 A 0 1.09
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 GHP A 7 -137.60 171.82
REMARK 500 1 LEU A 15 79.39 59.46
REMARK 500 2 GHP A 7 -127.71 176.66
REMARK 500 2 LEU A 15 79.46 62.31
REMARK 500 3 LEU A 15 80.34 60.29
REMARK 500 4 GHP A 7 -136.61 174.95
REMARK 500 4 LEU A 15 80.09 62.18
REMARK 500 5 GHP A 7 -131.17 172.37
REMARK 500 5 LEU A 15 80.39 61.49
REMARK 500 6 GHP A 7 -134.23 179.97
REMARK 500 6 LEU A 15 79.99 60.62
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 D4P A 6 GHP A 7 3 148.22
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1DSR A 1 17 NOR NOR00844 NOR00844 1 17
SEQRES 1 A 17 ASN AHB GHP ORD 2TL D4P GHP ALO PHE ORD D4P 2TL D4P
SEQRES 2 A 17 GLY LEU DAL CHP
HET AHB A 2 11
HET GHP A 3 17
HET ORD A 4 19
HET 2TL A 5 14
HET D4P A 6 16
HET GHP A 7 17
HET ALO A 8 14
HET ORD A 10 19
HET D4P A 11 17
HET 2TL A 12 14
HET D4P A 13 16
HET DAL A 16 10
HET CHP A 17 18
HET MAN B 1 19
HET MAN B 2 22
HET FA7 A 0 22
HETNAM AHB BETA-HYDROXYASPARAGINE
HETNAM GHP (2R)-AMINO(4-HYDROXYPHENYL)ETHANOIC ACID
HETNAM ORD D-ORNITHINE
HETNAM 2TL D-ALLOTHREONINE
HETNAM D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
HETNAM ALO ALLO-THREONINE
HETNAM DAL D-ALANINE
HETNAM CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE
HETNAM MAN ALPHA-D-MANNOPYRANOSE
HETNAM FA7 (2Z,4E)-7-METHYLOCTA-2,4-DIENOIC ACID
FORMUL 1 AHB C4 H8 N2 O4
FORMUL 1 GHP 2(C8 H9 N O3)
FORMUL 1 ORD 2(C5 H12 N2 O2)
FORMUL 1 2TL 2(C4 H9 N O3)
FORMUL 1 D4P 3(C8 H9 N O3)
FORMUL 1 ALO C4 H9 N O3
FORMUL 1 DAL C3 H7 N O2
FORMUL 1 CHP C8 H8 CL N O3
FORMUL 2 MAN 2(C6 H12 O6)
FORMUL 3 FA7 C9 H14 O2
SHEET 1 A 2 GHP A 3 D4P A 6 0
SHEET 2 A 2 D4P A 11 D4P A 13 -1 O 2TL A 12 N ORD A 4
LINK C1 FA7 A 0 N ASN A 1 1555 1555 1.34
LINK C ASN A 1 N AHB A 2 1555 1555 1.34
LINK C AHB A 2 N GHP A 3 1555 1555 1.34
LINK OB AHB A 2 C CHP A 17 1555 1555 1.40
LINK C GHP A 3 N ORD A 4 1555 1555 1.34
LINK C ORD A 4 N 2TL A 5 1555 1555 1.34
LINK C 2TL A 5 N D4P A 6 1555 1555 1.34
LINK C D4P A 6 N GHP A 7 1555 1555 1.35
LINK C GHP A 7 N ALO A 8 1555 1555 1.34
LINK C ALO A 8 N PHE A 9 1555 1555 1.34
LINK C PHE A 9 N ORD A 10 1555 1555 1.34
LINK C ORD A 10 N D4P A 11 1555 1555 1.34
LINK C D4P A 11 N 2TL A 12 1555 1555 1.34
LINK O4 D4P A 11 C1 MAN B 1 1555 1555 1.45
LINK C 2TL A 12 N D4P A 13 1555 1555 1.34
LINK C D4P A 13 N GLY A 14 1555 1555 1.35
LINK C LEU A 15 N DAL A 16 1555 1555 1.34
LINK C DAL A 16 N CHP A 17 1555 1555 1.35
LINK O2 MAN B 1 C1 MAN B 2 1555 1555 1.45
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 - 29 20 Bytes