Header list of 1mag.pdb file
Complete list - 14 201 Bytes
HEADER ANTIBIOTIC 06-JUN-96 1MAG
TITLE GRAMICIDIN A IN HYDRATED DMPC BILAYERS, SOLID STATE NMR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: GRAMICIDIN A;
COMPND 3 CHAIN: A, B;
COMPND 4 SYNONYM: VALYL GRAMICIDIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS;
SOURCE 3 ORGANISM_TAXID: 1393
KEYWDS GRAMICIDIN, ANTIFUNGAL, ANTIBACTERIAL, ANTIBIOTIC, MEMBRANE ION
KEYWDS 2 CHANNEL, LINEAR GRAMICIDIN, ORIENTED BILAYERS
EXPDTA SOLID-STATE NMR
AUTHOR R.R.KETCHEM,B.ROUX,T.A.CROSS
REVDAT 6 14-MAR-18 1MAG 1 REMARK
REVDAT 5 20-DEC-17 1MAG 1 JRNL
REVDAT 4 27-JUL-11 1MAG 1 ATOM HETATM REMARK SEQRES
REVDAT 3 13-JUL-11 1MAG 1 VERSN
REVDAT 2 24-FEB-09 1MAG 1 VERSN
REVDAT 1 11-JAN-97 1MAG 0
JRNL AUTH R.R.KETCHEM,K.C.LEE,S.HUO,T.A.CROSS
JRNL TITL MACROMOLECULAR STRUCTURAL ELUCIDATION WITH SOLID-STATE
JRNL TITL 2 NMR-DERIVED ORIENTATIONAL CONSTRAINTS.
JRNL REF J.BIOMOL.NMR V. 8 1 1996
JRNL REFN ISSN 0925-2738
JRNL PMID 8810522
JRNL DOI 10.1007/BF00198135
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH R.R.KETCHEM,B.ROUX,T.A.CROSS
REMARK 1 TITL COMPUTATIONAL REFINEMENT THROUGH SOLID STATE NMR AND ENERGY
REMARK 1 TITL 2 CONSTRAINTS OF A MEMBRANE BOUND POLYPEPTIDE
REMARK 1 EDIT K.M.MERZ JUNIOR, B.ROUX
REMARK 1 REF BIOLOGICAL MEMBRANES: A 299 1996
REMARK 1 REF 2 MOLECULAR PERSPECTIVE FROM
REMARK 1 REF 3 COMPUTATION AND EXPERIMENT
REMARK 1 PUBL BOSTON : BIRKHAUSER
REMARK 1 REFN ISSN 0-8176-3827-X
REMARK 1 REFERENCE 2
REMARK 1 AUTH K.C.LEE,S.HUO,T.A.CROSS
REMARK 1 TITL LIPID-PEPTIDE INTERFACE: VALINE CONFORMATION AND DYNAMICS IN
REMARK 1 TITL 2 THE GRAMICIDIN CHANNEL
REMARK 1 REF BIOCHEMISTRY V. 34 857 1995
REMARK 1 REFN ISSN 0006-2960
REMARK 1 PMID 7530046
REMARK 1 DOI 10.1021/BI00003A020
REMARK 1 REFERENCE 3
REMARK 1 AUTH W.HU,N.D.LAZO,T.A.CROSS
REMARK 1 TITL TRYPTOPHAN DYNAMICS AND STRUCTURAL REFINEMENT IN A LIPID
REMARK 1 TITL 2 BILAYER ENVIRONMENT: SOLID STATE NMR OF THE GRAMICIDIN
REMARK 1 TITL 3 CHANNEL
REMARK 1 REF BIOCHEMISTRY V. 34 14138 1995
REMARK 1 REFN ISSN 0006-2960
REMARK 1 PMID 7578011
REMARK 1 DOI 10.1021/BI00043A019
REMARK 1 REFERENCE 4
REMARK 1 AUTH R.R.KETCHEM,W.HU,T.A.CROSS
REMARK 1 TITL HIGH-RESOLUTION CONFORMATION OF GRAMICIDIN A IN A LIPID
REMARK 1 TITL 2 BILAYER BY SOLID-STATE NMR
REMARK 1 REF SCIENCE V. 261 1457 1993
REMARK 1 REFN ISSN 0036-8075
REMARK 1 PMID 7690158
REMARK 1 DOI 10.1126/SCIENCE.7690158
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : TORC
REMARK 3 AUTHORS : KETCHEM,ROUX,CROSS
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: CHARMM23 STRUCTURE REFINED WITH TORC
REMARK 3 (TOTAL REFINEMENT OF CONSTRAINTS), DEVELOPED IN AUTHORS' LAB.
REMARK 3 TORC RUNS AS A MODULE WITHIN CHARMM AND UTILIZES A SIMULATED
REMARK 3 ANNEALING PROTOCOL TO REFINE THE STRUCTURE AGAINST BOTH THE
REMARK 3 SOLID STATE NMR DATA (INCLUDING SOLID STATE NMR DERIVED
REMARK 3 ORIENTATIONAL CONSTRAINTS) AND THE CHARMM ENERGY.
REMARK 4
REMARK 4 1MAG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000174899.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : SOLID STATE; CROSS POLARIZED
REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ
REMARK 210 SPECTROMETER MODEL : CMX
REMARK 210 SPECTROMETER MANUFACTURER : CHEMAGNETICS
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : TORC
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 217
REMARK 217 SOLID STATE NMR STUDY
REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID
REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 217 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: DIMERIC
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 GRAMICIDIN IS A HETEROGENEOUS MIXTURE OF SEVERAL COMPOUNDS
REMARK 400 INCLUDING GRAMICIDIN A, B AND C WHICH ARE OBTAINED FROM
REMARK 400 BACILLUS BREVIS AND CALLED COLLECTIVELY GRAMICIDIN D
REMARK 400 HERE, GRAMICIDIN A IS REPRESENTED BY THE SEQUENCE (SEQRES)
REMARK 400
REMARK 400 THE GRAMICIDIN A IS POLYPEPTIDE, A MEMBER OF ANTIBIOTIC CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: GRAMICIDIN A
REMARK 400 CHAIN: A, B
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: GRAMICIDIN A IS A HEXADECAMERIC HELICAL PEPTIDE WITH
REMARK 400 ALTERNATING D,L CHARACTERISTICS. THE N-TERM IS
REMARK 400 FORMYLATED (RESIDUE 0). THE C-TERM IS CAPPED WITH
REMARK 400 ETHANOLAMINE (RESIDUE 16).
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 DLE A 4 CB - CG - CD2 ANGL. DEV. = 17.7 DEGREES
REMARK 500 DLE A 10 CB - CG - CD2 ANGL. DEV. = 10.6 DEGREES
REMARK 500 DLE A 12 CB - CG - CD1 ANGL. DEV. = 14.2 DEGREES
REMARK 500 DLE A 14 N - CA - CB ANGL. DEV. = -13.0 DEGREES
REMARK 500 DLE A 14 CB - CG - CD1 ANGL. DEV. = 11.9 DEGREES
REMARK 500 DLE B 4 CB - CG - CD2 ANGL. DEV. = 17.7 DEGREES
REMARK 500 DLE B 10 CB - CG - CD2 ANGL. DEV. = 10.6 DEGREES
REMARK 500 DLE B 12 CB - CG - CD1 ANGL. DEV. = 14.2 DEGREES
REMARK 500 DLE B 14 N - CA - CB ANGL. DEV. = -13.0 DEGREES
REMARK 500 DLE B 14 CB - CG - CD1 ANGL. DEV. = 11.9 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF GRAMICIDIN A
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN B OF GRAMICIDIN A
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1TK2 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN S COMPLEXED WITH ALKALINE
REMARK 900 PROTEINASE SAVINASE
REMARK 900 RELATED ID: 2XDC RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A FROM CRYSTALS GROWN IN A LIPID
REMARK 900 CUBIC PHASE.
REMARK 900 RELATED ID: 1AV2 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLEXED WITH CESIUM CHLORIDE
REMARK 900 RELATED ID: 1BDW RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A FROM BACILLUS BREVIS
REMARK 900 RELATED ID: 1C4D RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLEXED WITH CESIUM CHLORIDE
REMARK 900 RELATED ID: 1GMK RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLRXED WITH POTASSIUM
REMARK 900 THIOCYANATE
REMARK 900 RELATED ID: 1GRM RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE GRAMICIDIN A
REMARK 900 RELATED ID: 1JNO RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN SODIUM DODECYL SULFATE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1KQE RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF A LINKED SHORTENED GRAMICIDIN A IN BENZENE/
REMARK 900 ACETONE 10:1
REMARK 900 RELATED ID: 1MIC RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN METHANOL IN THE PRESENCE OF
REMARK 900 CACL
REMARK 900 RELATED ID: 1NG8 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A (W15G) IN SODIUM DODECYL SULFATE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1NRM RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN DODECYL PHOSPHOCHOLINE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1NRU RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN DODECYL PHOSPHOCHOLINE
REMARK 900 MICELLES IN THE PRESENCE OF EXCESS NA+
REMARK 900 RELATED ID: 1NT5 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A (V1F) IN SODIUM DODECYL SULFATE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1JO3 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN B IN SODIUM DODECYL SULFATE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1JO4 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN C IN SODIUM DODECYL SULFATE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1NT6 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF F1-GRAMICIDIN C IN SODIUM DODECYL SULFATE
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1TKQ RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF A LINKED UNSYMMETRIC GRAMICIDIN A IN A
REMARK 900 MEMBRANE-ISOELECTRICAL SOLVENTS MIXTURE, IN THE PRESENCE OF CSCL
REMARK 900 RELATED ID: 1W5U RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN ETHANOL
REMARK 900 RELATED ID: 2IZQ RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D COMPLEX WITH KI IN METHANOL
REMARK 900 RELATED ID: 3L8L RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D COMPLEX WITH NAI
REMARK 900 RELATED ID: 1AL4 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN N-PROPANOL
REMARK 900 RELATED ID: 1ALX RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN METHANOL
REMARK 900 RELATED ID: 1ALZ RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN ETHANOL
DBREF 1MAG A 1 16 NOR NOR00243 NOR00243 1 16
DBREF 1MAG B 1 16 NOR NOR00243 NOR00243 1 16
SEQRES 1 A 16 FVA GLY ALA DLE ALA DVA VAL DVA TRP DLE TRP DLE TRP
SEQRES 2 A 16 DLE TRP ETA
SEQRES 1 B 16 FVA GLY ALA DLE ALA DVA VAL DVA TRP DLE TRP DLE TRP
SEQRES 2 B 16 DLE TRP ETA
HET FVA A 1 19
HET DLE A 4 19
HET DVA A 6 16
HET DVA A 8 16
HET DLE A 10 19
HET DLE A 12 19
HET DLE A 14 19
HET ETA A 16 10
HET FVA B 1 19
HET DLE B 4 19
HET DVA B 6 16
HET DVA B 8 16
HET DLE B 10 19
HET DLE B 12 19
HET DLE B 14 19
HET ETA B 16 10
HETNAM FVA N-FORMYL-L-VALINE
HETNAM DLE D-LEUCINE
HETNAM DVA D-VALINE
HETNAM ETA ETHANOLAMINE
FORMUL 1 FVA 2(C6 H11 N O3)
FORMUL 1 DLE 8(C6 H13 N O2)
FORMUL 1 DVA 4(C5 H11 N O2)
FORMUL 1 ETA 2(C2 H7 N O)
SHEET 1 AA 2 GLY A 2 TRP A 15 0
SHEET 2 AA 2 GLY B 2 TRP B 15 -1 O ALA B 3 N ALA A 3
LINK C FVA A 1 N GLY A 2 1555 1555 1.34
LINK C ALA A 3 N DLE A 4 1555 1555 1.34
LINK C DLE A 4 N ALA A 5 1555 1555 1.37
LINK C ALA A 5 N DVA A 6 1555 1555 1.34
LINK C DVA A 6 N VAL A 7 1555 1555 1.35
LINK C VAL A 7 N DVA A 8 1555 1555 1.35
LINK C DVA A 8 N TRP A 9 1555 1555 1.35
LINK C TRP A 9 N DLE A 10 1555 1555 1.34
LINK C DLE A 10 N TRP A 11 1555 1555 1.34
LINK C TRP A 11 N DLE A 12 1555 1555 1.33
LINK C DLE A 12 N TRP A 13 1555 1555 1.34
LINK C TRP A 13 N DLE A 14 1555 1555 1.34
LINK C DLE A 14 N TRP A 15 1555 1555 1.35
LINK C TRP A 15 N ETA A 16 1555 1555 1.35
LINK C FVA B 1 N GLY B 2 1555 1555 1.34
LINK C ALA B 3 N DLE B 4 1555 1555 1.34
LINK C DLE B 4 N ALA B 5 1555 1555 1.37
LINK C ALA B 5 N DVA B 6 1555 1555 1.34
LINK C DVA B 6 N VAL B 7 1555 1555 1.35
LINK C VAL B 7 N DVA B 8 1555 1555 1.35
LINK C DVA B 8 N TRP B 9 1555 1555 1.35
LINK C TRP B 9 N DLE B 10 1555 1555 1.34
LINK C DLE B 10 N TRP B 11 1555 1555 1.34
LINK C TRP B 11 N DLE B 12 1555 1555 1.33
LINK C DLE B 12 N TRP B 13 1555 1555 1.34
LINK C TRP B 13 N DLE B 14 1555 1555 1.34
LINK C DLE B 14 N TRP B 15 1555 1555 1.35
LINK C TRP B 15 N ETA B 16 1555 1555 1.35
SITE 1 AC1 3 GLY B 2 ALA B 3 ALA B 5
SITE 1 AC2 3 GLY A 2 ALA A 3 ALA A 5
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 - 14 201 Bytes