Header list of 1g90.pdb file
Complete list - t 27 2 Bytes
HEADER MEMBRANE PROTEIN 21-NOV-00 1G90
TITLE NMR SOLUTION STRUCTURE OF OUTER MEMBRANE PROTEIN A TRANSMEMBRANE
TITLE 2 DOMAIN: 10 CONFORMERS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OUTER MEMBRANE PROTEIN A;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: TRANSMEMBRANE DOMAIN, RESIDUES 1-176;
COMPND 5 SYNONYM: OUTER MEMBRANE PROTEIN II*, OMPA PROTEIN;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 GENE: OMPA;
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: PET14B
KEYWDS BETA BARREL, INTEGRAL MEMBRANE PROTEIN, MEMBRANE PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR A.ARORA,F.ABILDGAARD,J.H.BUSHWELLER,L.K.TAMM
REVDAT 3 27-OCT-21 1G90 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1G90 1 VERSN
REVDAT 1 21-APR-01 1G90 0
JRNL AUTH A.ARORA,F.ABILDGAARD,J.H.BUSHWELLER,L.K.TAMM
JRNL TITL STRUCTURE OF OUTER MEMBRANE PROTEIN A TRANSMEMBRANE DOMAIN
JRNL TITL 2 BY NMR SPECTROSCOPY
JRNL REF NAT.STRUCT.BIOL. V. 8 334 2001
JRNL REFN ISSN 1072-8368
JRNL PMID 11276254
JRNL DOI 10.1038/86214
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.5, OPAL 2.6
REMARK 3 AUTHORS : GUENTERT (DYANA), LUGINBUHL (OPAL)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 349 RESTRAINTS, 91 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 142
REMARK 3 DIHEDRAL ANGLE RESTRAINTS,116 DISTANCE RESTRAINTS FROM HYDROGEN
REMARK 3 BONDS
REMARK 4
REMARK 4 1G90 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-DEC-00.
REMARK 100 THE DEPOSITION ID IS D_1000012383.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 323
REMARK 210 PH : 6.3
REMARK 210 IONIC STRENGTH : 0.050
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM OMPA(0-176) U-15N,13C,2H;
REMARK 210 600 MM D38-DPC; 10 MM PHOSPHATE
REMARK 210 BUFFER; PH 6.3; 50 MM NACL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY-TROSY; 3D
REMARK 210 -HNCA-TROSY; 3D-HNCACB-TROSY; 3D-
REMARK 210 HNCO-TROSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY.
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 OE1 GLU A 52 HH TYR A 94 1.37
REMARK 500 OE2 GLU A 134 HH TYR A 168 1.39
REMARK 500 OD2 ASP A 90 HH TYR A 129 1.39
REMARK 500 HH TYR A 18 OD1 ASP A 20 1.41
REMARK 500 OD1 ASP A 116 HG1 THR A 117 1.41
REMARK 500 HH TYR A 72 OD2 ASP A 105 1.46
REMARK 500 OD1 ASN A 25 HG1 THR A 30 1.51
REMARK 500 HH TYR A 141 OD1 ASN A 159 1.53
REMARK 500 O THR A 9 HG SER A 167 1.54
REMARK 500 O VAL A 119 HG SER A 120 1.56
REMARK 500 HG SER A 108 O GLY A 112 1.56
REMARK 500 O ILE A 131 HG1 THR A 132 1.58
REMARK 500 O PRO A 47 HH TYR A 85 1.59
REMARK 500
REMARK 500 REMARK: NULL
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 2 ARG A 96 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 ARG A 138 NE - CZ - NH2 ANGL. DEV. = -3.5 DEGREES
REMARK 500 4 ARG A 96 NE - CZ - NH2 ANGL. DEV. = -3.3 DEGREES
REMARK 500 7 ARG A 96 NE - CZ - NH2 ANGL. DEV. = -3.0 DEGREES
REMARK 500 8 ALA A 1 CB - CA - C ANGL. DEV. = 9.9 DEGREES
REMARK 500 8 ARG A 96 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 9 ARG A 96 NE - CZ - NH2 ANGL. DEV. = -5.4 DEGREES
REMARK 500 9 ARG A 138 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 10 ARG A 138 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES
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 TYR A 18 101.98 -169.27
REMARK 500 1 ASP A 20 -29.51 134.92
REMARK 500 1 PHE A 23 4.18 -153.20
REMARK 500 1 ILE A 24 130.88 58.61
REMARK 500 1 ASN A 26 -112.53 -85.46
REMARK 500 1 GLU A 32 -74.78 -85.98
REMARK 500 1 GLN A 34 -73.78 69.78
REMARK 500 1 ASN A 46 176.73 57.30
REMARK 500 1 PRO A 47 74.40 -66.90
REMARK 500 1 TYR A 48 -72.97 -143.96
REMARK 500 1 ARG A 60 -78.35 58.22
REMARK 500 1 LYS A 64 -15.82 61.45
REMARK 500 1 SER A 66 178.02 70.58
REMARK 500 1 ALA A 71 -8.53 59.41
REMARK 500 1 ASP A 90 -56.17 -151.31
REMARK 500 1 LYS A 107 109.76 -53.79
REMARK 500 1 SER A 108 -166.23 -162.73
REMARK 500 1 ASN A 109 44.66 -68.24
REMARK 500 1 VAL A 110 -87.16 50.89
REMARK 500 1 PRO A 133 -4.35 -57.14
REMARK 500 1 THR A 152 73.14 50.59
REMARK 500 1 ILE A 153 -2.73 -55.88
REMARK 500 1 ASP A 158 28.27 47.81
REMARK 500 1 GLN A 172 159.80 66.19
REMARK 500 2 HIS A 19 79.19 39.23
REMARK 500 2 ASP A 20 -168.16 -64.65
REMARK 500 2 ASN A 26 -66.40 62.33
REMARK 500 2 THR A 30 -75.15 56.57
REMARK 500 2 VAL A 45 -1.42 -145.72
REMARK 500 2 TYR A 48 -9.42 63.32
REMARK 500 2 LYS A 64 -61.32 60.52
REMARK 500 2 GLU A 68 -24.08 51.47
REMARK 500 2 ASN A 69 82.25 -68.16
REMARK 500 2 ALA A 71 172.47 59.99
REMARK 500 2 ASP A 89 -87.72 25.97
REMARK 500 2 LEU A 91 105.89 -163.89
REMARK 500 2 SER A 108 101.68 -57.53
REMARK 500 2 ASN A 109 -165.80 -161.84
REMARK 500 2 TYR A 111 5.98 -62.02
REMARK 500 2 HIS A 115 70.44 -171.88
REMARK 500 2 THR A 117 146.65 65.90
REMARK 500 2 PRO A 133 43.82 -72.58
REMARK 500 2 GLU A 134 -45.24 -149.25
REMARK 500 2 ASN A 145 -176.14 53.71
REMARK 500 2 ASP A 149 -89.39 -38.89
REMARK 500 2 THR A 152 -1.15 66.16
REMARK 500 3 LYS A 3 -159.03 -144.17
REMARK 500 3 ASP A 4 178.15 -48.92
REMARK 500 3 HIS A 19 -54.80 -130.07
REMARK 500 3 ASP A 20 -49.78 165.60
REMARK 500
REMARK 500 THIS ENTRY HAS 245 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 TYR A 85 0.09 SIDE CHAIN
REMARK 500 1 ARG A 96 0.18 SIDE CHAIN
REMARK 500 1 ARG A 156 0.24 SIDE CHAIN
REMARK 500 2 TYR A 129 0.16 SIDE CHAIN
REMARK 500 3 ARG A 96 0.10 SIDE CHAIN
REMARK 500 3 TYR A 168 0.08 SIDE CHAIN
REMARK 500 4 TYR A 85 0.07 SIDE CHAIN
REMARK 500 4 TYR A 129 0.07 SIDE CHAIN
REMARK 500 4 ARG A 156 0.21 SIDE CHAIN
REMARK 500 5 TYR A 18 0.10 SIDE CHAIN
REMARK 500 5 TYR A 72 0.07 SIDE CHAIN
REMARK 500 5 TYR A 168 0.11 SIDE CHAIN
REMARK 500 6 ARG A 96 0.10 SIDE CHAIN
REMARK 500 6 TYR A 129 0.07 SIDE CHAIN
REMARK 500 8 ARG A 103 0.09 SIDE CHAIN
REMARK 500 8 TYR A 129 0.09 SIDE CHAIN
REMARK 500 8 ARG A 138 0.10 SIDE CHAIN
REMARK 500 8 TYR A 168 0.08 SIDE CHAIN
REMARK 500 9 ARG A 96 0.10 SIDE CHAIN
REMARK 500 10 ARG A 96 0.10 SIDE CHAIN
REMARK 500 10 ARG A 103 0.09 SIDE CHAIN
REMARK 500 10 TYR A 129 0.12 SIDE CHAIN
REMARK 500 10 ARG A 156 0.08 SIDE CHAIN
REMARK 500 10 ARG A 169 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1QJP RELATED DB: PDB
REMARK 900 X-RAY CRYSTAL STRUCTURE OF TM DOMAIN OF OMPA
DBREF 1G90 A 1 176 UNP P0A910 OMPA_ECOLI 22 197
SEQADV 1G90 PHE A 15 UNP P0A910 TRP 36 ENGINEERED MUTATION
SEQADV 1G90 PHE A 57 UNP P0A910 TRP 78 ENGINEERED MUTATION
SEQADV 1G90 PHE A 102 UNP P0A910 TRP 123 ENGINEERED MUTATION
SEQADV 1G90 PHE A 143 UNP P0A910 TRP 164 ENGINEERED MUTATION
SEQRES 1 A 176 ALA PRO LYS ASP ASN THR TRP TYR THR GLY ALA LYS LEU
SEQRES 2 A 176 GLY PHE SER GLN TYR HIS ASP THR GLY PHE ILE ASN ASN
SEQRES 3 A 176 ASN GLY PRO THR HIS GLU ASN GLN LEU GLY ALA GLY ALA
SEQRES 4 A 176 PHE GLY GLY TYR GLN VAL ASN PRO TYR VAL GLY PHE GLU
SEQRES 5 A 176 MET GLY TYR ASP PHE LEU GLY ARG MET PRO TYR LYS GLY
SEQRES 6 A 176 SER VAL GLU ASN GLY ALA TYR LYS ALA GLN GLY VAL GLN
SEQRES 7 A 176 LEU THR ALA LYS LEU GLY TYR PRO ILE THR ASP ASP LEU
SEQRES 8 A 176 ASP ILE TYR THR ARG LEU GLY GLY MET VAL PHE ARG ALA
SEQRES 9 A 176 ASP THR LYS SER ASN VAL TYR GLY LYS ASN HIS ASP THR
SEQRES 10 A 176 GLY VAL SER PRO VAL PHE ALA GLY GLY VAL GLU TYR ALA
SEQRES 11 A 176 ILE THR PRO GLU ILE ALA THR ARG LEU GLU TYR GLN PHE
SEQRES 12 A 176 THR ASN ASN ILE GLY ASP ALA HIS THR ILE GLY THR ARG
SEQRES 13 A 176 PRO ASP ASN GLY MET LEU SER LEU GLY VAL SER TYR ARG
SEQRES 14 A 176 PHE GLY GLN GLY GLU ALA ALA
SHEET 1 A 9 ASN A 5 SER A 16 0
SHEET 2 A 9 GLN A 34 VAL A 45 -1 O GLN A 34 N SER A 16
SHEET 3 A 9 VAL A 49 PHE A 57 -1 O VAL A 49 N VAL A 45
SHEET 4 A 9 GLN A 75 PRO A 86 -1 N GLN A 78 O GLY A 54
SHEET 5 A 9 LEU A 91 ARG A 103 -1 N ILE A 93 O TYR A 85
SHEET 6 A 9 THR A 117 THR A 132 -1 O GLY A 118 N PHE A 102
SHEET 7 A 9 ILE A 135 GLN A 142 -1 O ILE A 135 N ILE A 131
SHEET 8 A 9 MET A 161 ARG A 169 -1 O MET A 161 N GLN A 142
SHEET 9 A 9 ASN A 5 SER A 16 -1 N THR A 9 O TYR A 168
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 - t 27 2 Bytes