Header list of 1nrm.pdb file
Complete list - 25 201 Bytes
HEADER ANTIBIOTIC 25-JAN-03 1NRM
TITLE GRAMICIDIN A IN DODECYL PHOSPHOCHOLINE MICELLES (NMR)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: GRAMICIDIN A;
COMPND 3 CHAIN: A, B;
COMPND 4 SYNONYM: VALYL GRAMICIDIN
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS;
SOURCE 3 ORGANISM_TAXID: 1393
KEYWDS ANTIBIOTIC, GRAMICIDIN, ANTIFUNGAL, ANTIBACTERIAL, ANTIBIOTICS,
KEYWDS 2 MEMBRANE ION CHANNEL, LINEAR GRAMICIDIN, DPC MICELLES
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR L.E.TOWNSLEY,J.F.HINTON
REVDAT 4 27-JUL-11 1NRM 1 ATOM HETATM REMARK SEQRES
REVDAT 3 13-JUL-11 1NRM 1 VERSN
REVDAT 2 24-FEB-09 1NRM 1 VERSN
REVDAT 1 04-FEB-03 1NRM 0
JRNL AUTH L.E.TOWNSLEY
JRNL TITL THE THREE-DIMENSIONAL STRUCTURE OF GRAMICIDIN ANALOGS IN
JRNL TITL 2 MICELLAR ENVIRONMENTS DETERMINED USING TWO-DIMENSIONAL
JRNL TITL 3 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPIC TECHNIQUES
JRNL REF PHD THESIS 2000
JRNL PUBL UNIV. ARKANSAS,USA. (THESIS)
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER 97.2
REMARK 3 AUTHORS : BIOSYM/MSI
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS MODELED USING 705
REMARK 3 DISTANCE CONSTRAINTS AND 13 HYDROGEN BOND CONSTRAINTS PER
REMARK 3 MONOMER, INCLUDING CONSTRAINTS BETWEEN THE MONOMERS. THE C2
REMARK 3 SYMMETRY CONSTRAINT DOUBLES THIS NUMBER OF CONSTRAINTS FOR THE
REMARK 3 DIMER. 100 STRUCTURES WERE GENERATED USING DSPACE, OF WHICH THE
REMARK 3 10 WITH THE FEWEST VIOLATIONS FROM THE DISTANCE CONSTRAINTS WERE
REMARK 3 CHOSEN FOR THE AVERAGE STRUCTURE. THIS AVERAGE STRUCTURE WAS
REMARK 3 FURTHER REFINED BY CONSTRAINED MINIMIZATION WITH DISCOVER USING
REMARK 3 THE ALL-ATOM AMBER FORCE FIELD AND A DIELECTRIC CONSTANT OF 2.0
REMARK 3 TO EMULATE THAT OF THE MICELLE INTERIOR.
REMARK 4
REMARK 4 1NRM COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-JAN-03.
REMARK 100 THE RCSB ID CODE IS RCSB018147.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 328
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 3.06MM GRAMICIDIN A; ~20MM
REMARK 210 DODECYL PHOSPHOCHOLINE; 90% PH
REMARK 210 4.0 POTASSIUM BIPHTHALATE BUFFER,
REMARK 210 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : VXRS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 3.2, FELIX 95.0, DSPACE 4.0
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING, RELAXATION MATRIX
REMARK 210 CALCULATION, MINIMIZATION
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: A 65MSEC MIXING TIME WAS USED IN THE NOESY EXPERIMENT FROM
REMARK 210 WHICH DISTANCE CONSTRAINTS WERE OBTAINED.
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: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
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 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 COLLECTIVELY CALLED GRAMICIDIN D
REMARK 400 HERE, GRAMICIDIN A IS REPRESENTED BY THE SEQUENCE (SEQRES)
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: GRAMICIDIN A
REMARK 400 CHAIN: A, B
REMARK 400 COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 16
REMARK 400 DESCRIPTION: GRAMICIDIN A IS A HEXADECAMERIC HELICAL PEPTIDE
REMARK 400 WITH ALTERNATING D,L CHARACTERISTICS.
REMARK 400 THE N-TERM VALINE IS FORMYLATED (RESIDUE 1).
REMARK 400 THE C-TERM IS CAPPED WITH ETHANOLAMINE (RESIDUE 16).
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
REMARK 900 LIPID CUBIC PHASE.
REMARK 900 RELATED ID: 1AV2 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLEXED WITH CESIUM
REMARK 900 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
REMARK 900 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
REMARK 900 SULFATE MICELLES
REMARK 900 RELATED ID: 1KQE RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF A LINKED SHORTENED GRAMICIDIN A IN
REMARK 900 BENZENE/ACETONE 10:1
REMARK 900 RELATED ID: 1MAG RELATED DB: PDB
REMARK 900 SOLID STATE NMR STRUCTURE OF GRAMICIDIN A IN HYDRATED DMPC
REMARK 900 BILAYERS,
REMARK 900 RELATED ID: 1MIC RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN METHANOL IN THE
REMARK 900 PRESENCE OF CACL
REMARK 900 RELATED ID: 1NG8 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A (W15G) IN SODIUM DODECYL
REMARK 900 SULFATE MICELLES
REMARK 900 RELATED ID: 1NRU RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN DODECYL
REMARK 900 PHOSPHOCHOLINE 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
REMARK 900 SULFATE MICELLES
REMARK 900 RELATED ID: 1JO3 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN B IN SODIUM DODECYL
REMARK 900 SULFATE MICELLES
REMARK 900 RELATED ID: 1JO4 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN C IN SODIUM DODECYL
REMARK 900 SULFATE MICELLES
REMARK 900 RELATED ID: 1NT6 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF F1-GRAMICIDIN C IN SODIUM DODECYL
REMARK 900 SULFATE MICELLES
REMARK 900 RELATED ID: 1TKQ RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF A LINKED UNSYMMETRIC GRAMICIDIN A IN
REMARK 900 A MEMBRANE-ISOELECTRICAL SOLVENTS MIXTURE, IN THE PRESENCE
REMARK 900 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
REMARK 900 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 1NRM A 1 16 NOR NOR00243 NOR00243 1 16
DBREF 1NRM 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 1.34
LINK C ALA A 5 N DVA A 6 1555 1555 1.34
LINK C DVA A 6 N VAL A 7 1555 1555 1.34
LINK C VAL A 7 N DVA A 8 1555 1555 1.34
LINK C DVA A 8 N TRP A 9 1555 1555 1.34
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 1.34
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 1.34
LINK C TRP A 15 N ETA A 16 1555 1555 1.34
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 1.34
LINK C ALA B 5 N DVA B 6 1555 1555 1.34
LINK C DVA B 6 N VAL B 7 1555 1555 1.34
LINK C VAL B 7 N DVA B 8 1555 1555 1.34
LINK C DVA B 8 N TRP B 9 1555 1555 1.34
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 1.34
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 1.34
LINK C TRP B 15 N ETA B 16 1555 1555 1.34
SITE 1 AC1 4 GLY B 2 ALA B 3 DLE B 4 ALA B 5
SITE 1 AC2 4 GLY A 2 ALA A 3 DLE A 4 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 0.000000 1.000000 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 - 25 201 Bytes