Header list of 1mm4.pdb file
Complete list - b 23 2 Bytes
HEADER TRANSFERASE 03-SEP-02 1MM4
TITLE SOLUTION NMR STRUCTURE OF THE OUTER MEMBRANE ENZYME PAGP IN DPC
TITLE 2 MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CRCA PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: PAGP ENZYME;
COMPND 5 ENGINEERED: YES;
COMPND 6 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 GENE: CRCA;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21A
KEYWDS BETA BARREL, PALMITOYLTRANSFERASE, TRANSFERASE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR P.M.HWANG,W.-Y.CHOY,E.I.LO,L.CHEN,J.D.FORMAN-KAY,C.R.H.RAETZ,
AUTHOR 2 G.G.PRIVE,R.E.BISHOP,L.E.KAY
REVDAT 4 23-FEB-22 1MM4 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1MM4 1 VERSN
REVDAT 2 01-NOV-02 1MM4 1 JRNL
REVDAT 1 13-SEP-02 1MM4 0
JRNL AUTH P.M.HWANG,W.-Y.CHOY,E.I.LO,L.CHEN,J.D.FORMAN-KAY,
JRNL AUTH 2 C.R.H.RAETZ,G.G.PRIVE,R.E.BISHOP,L.E.KAY
JRNL TITL SOLUTION STRUCTURE AND DYNAMICS OF THE OUTER MEMBRANE ENZYME
JRNL TITL 2 PAGP BY NMR
JRNL REF PROC.NATL.ACAD.SCI.USA V. 99 13560 2002
JRNL REFN ISSN 0027-8424
JRNL PMID 12357033
JRNL DOI 10.1073/PNAS.212344499
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE 2.1, CNS 1.0
REMARK 3 AUTHORS : DELAGLIO (NMRPIPE), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1MM4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-SEP-02.
REMARK 100 THE DEPOSITION ID IS D_1000017010.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 318
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : 50 MM PHOSPHATE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 0.8 MM PAGP U-2H,15N,13C; 50 MM
REMARK 210 PHOSPHATE; 16% DPC
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 4D_15N-SEPARATED NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRVIEW 4.0, CNS 1.0
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 250
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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: 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
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 GLN A 20 149.12 62.64
REMARK 500 1 PRO A 21 -175.88 -52.52
REMARK 500 1 THR A 32 107.75 -162.79
REMARK 500 1 TRP A 33 -77.95 -65.02
REMARK 500 1 HIS A 34 -80.83 62.83
REMARK 500 1 ALA A 35 158.13 60.04
REMARK 500 1 ALA A 38 91.07 -59.38
REMARK 500 1 LYS A 43 169.07 59.49
REMARK 500 1 THR A 44 110.50 61.15
REMARK 500 1 ARG A 46 -172.28 60.02
REMARK 500 1 TRP A 79 65.46 -153.05
REMARK 500 1 ASN A 80 -79.33 -162.22
REMARK 500 1 LYS A 81 167.69 179.83
REMARK 500 1 LEU A 97 75.76 -102.38
REMARK 500 1 ALA A 98 -65.28 -175.74
REMARK 500 1 ASP A 116 -169.66 60.12
REMARK 500 1 ASN A 117 -179.77 -61.16
REMARK 500 1 ASN A 119 -53.77 -157.75
REMARK 500 1 PRO A 122 -168.37 -73.94
REMARK 500 1 TYR A 148 -71.17 -137.45
REMARK 500 1 ASN A 152 35.51 -172.00
REMARK 500 1 HIS A 165 78.22 -165.03
REMARK 500 1 HIS A 167 153.65 61.56
REMARK 500 1 HIS A 168 35.52 -159.38
REMARK 500 2 GLN A 19 -74.72 -79.64
REMARK 500 2 PHE A 37 152.01 61.93
REMARK 500 2 LYS A 41 -46.94 -152.21
REMARK 500 2 THR A 44 -57.47 -143.81
REMARK 500 2 ARG A 46 157.57 60.69
REMARK 500 2 ARG A 50 95.11 -161.95
REMARK 500 2 ASN A 80 81.52 55.29
REMARK 500 2 LYS A 81 85.35 -177.07
REMARK 500 2 ALA A 98 -65.22 -166.27
REMARK 500 2 ASP A 116 31.78 -147.29
REMARK 500 2 TRP A 118 102.43 60.54
REMARK 500 2 ASN A 119 107.52 59.97
REMARK 500 2 TYR A 120 141.08 -173.91
REMARK 500 2 TYR A 148 31.14 -99.23
REMARK 500 2 ASN A 150 -43.79 -131.31
REMARK 500 2 ASN A 152 106.65 60.65
REMARK 500 3 GLN A 19 -75.55 -59.64
REMARK 500 3 GLU A 22 33.57 -167.99
REMARK 500 3 ARG A 36 -50.51 -138.01
REMARK 500 3 PHE A 37 78.24 -113.54
REMARK 500 3 TYR A 47 79.90 -106.10
REMARK 500 3 TRP A 79 30.94 -152.86
REMARK 500 3 PRO A 96 -169.76 -72.18
REMARK 500 3 ASN A 101 31.97 -140.76
REMARK 500 3 ASP A 116 41.62 -101.85
REMARK 500 3 TRP A 118 -72.25 67.28
REMARK 500
REMARK 500 THIS ENTRY HAS 353 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1MM5 RELATED DB: PDB
DBREF 1MM4 A 2 162 UNP P37001 CRCA_ECOLI 26 186
SEQADV 1MM4 MET A 1 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 LEU A 163 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 GLU A 164 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 HIS A 165 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 HIS A 166 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 HIS A 167 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 HIS A 168 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 HIS A 169 UNP P37001 EXPRESSION TAG
SEQADV 1MM4 HIS A 170 UNP P37001 EXPRESSION TAG
SEQRES 1 A 170 MET ASN ALA ASP GLU TRP MET THR THR PHE ARG GLU ASN
SEQRES 2 A 170 ILE ALA GLN THR TRP GLN GLN PRO GLU HIS TYR ASP LEU
SEQRES 3 A 170 TYR ILE PRO ALA ILE THR TRP HIS ALA ARG PHE ALA TYR
SEQRES 4 A 170 ASP LYS GLU LYS THR ASP ARG TYR ASN GLU ARG PRO TRP
SEQRES 5 A 170 GLY GLY GLY PHE GLY LEU SER ARG TRP ASP GLU LYS GLY
SEQRES 6 A 170 ASN TRP HIS GLY LEU TYR ALA MET ALA PHE LYS ASP SER
SEQRES 7 A 170 TRP ASN LYS TRP GLU PRO ILE ALA GLY TYR GLY TRP GLU
SEQRES 8 A 170 SER THR TRP ARG PRO LEU ALA ASP GLU ASN PHE HIS LEU
SEQRES 9 A 170 GLY LEU GLY PHE THR ALA GLY VAL THR ALA ARG ASP ASN
SEQRES 10 A 170 TRP ASN TYR ILE PRO LEU PRO VAL LEU LEU PRO LEU ALA
SEQRES 11 A 170 SER VAL GLY TYR GLY PRO VAL THR PHE GLN MET THR TYR
SEQRES 12 A 170 ILE PRO GLY THR TYR ASN ASN GLY ASN VAL TYR PHE ALA
SEQRES 13 A 170 TRP MET ARG PHE GLN PHE LEU GLU HIS HIS HIS HIS HIS
SEQRES 14 A 170 HIS
HELIX 1 1 MET A 1 GLN A 20 1 20
SHEET 1 A 9 TYR A 24 ILE A 28 0
SHEET 2 A 9 GLY A 54 ASP A 62 -1 O GLY A 57 N ASP A 25
SHEET 3 A 9 ASN A 66 LYS A 76 -1 O ALA A 74 N GLY A 54
SHEET 4 A 9 TRP A 82 TRP A 94 -1 O GLY A 89 N GLY A 69
SHEET 5 A 9 PHE A 102 THR A 113 -1 O VAL A 112 N ALA A 86
SHEET 6 A 9 LEU A 123 TYR A 134 -1 O VAL A 125 N GLY A 111
SHEET 7 A 9 VAL A 137 THR A 142 -1 O PHE A 139 N VAL A 132
SHEET 8 A 9 TRP A 157 PHE A 162 -1 O ARG A 159 N THR A 138
SHEET 9 A 9 TYR A 24 ILE A 28 -1 N TYR A 24 O PHE A 162
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 - b 23 2 Bytes