Header list of 2ge4.pdb file
Complete list - t 20 2 Bytes
HEADER MEMBRANE PROTEIN 17-MAR-06 2GE4
TITLE HIGH-RESOLUTION SOLUTION STRUCTURE OF OUTER MEMBRANE PROTEIN A
TITLE 2 TRANSMEMBRANE DOMAIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OUTER MEMBRANE PROTEIN A;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: TRANSMEMBRANE DOMAIN;
COMPND 5 SYNONYM: OUTER MEMBRANE PROTEIN II*;
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, CON, TOLG, TUT;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS MEMBRANE PROTEIN, BETA BARREL
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR T.CIERPICKI,B.LIANG,L.K.TAMM,J.H.BUSHWELLER
REVDAT 4 20-OCT-21 2GE4 1 REMARK SEQADV
REVDAT 3 23-MAR-10 2GE4 1 JRNL
REVDAT 2 24-FEB-09 2GE4 1 VERSN
REVDAT 1 11-APR-06 2GE4 0
JRNL AUTH T.CIERPICKI,B.LIANG,L.K.TAMM,J.H.BUSHWELLER
JRNL TITL INCREASING THE ACCURACY OF SOLUTION NMR STRUCTURES OF
JRNL TITL 2 MEMBRANE PROTEINS BY APPLICATION OF RESIDUAL DIPOLAR
JRNL TITL 3 COUPLINGS. HIGH-RESOLUTION STRUCTURE OF OUTER MEMBRANE
JRNL TITL 4 PROTEIN A.
JRNL REF J.AM.CHEM.SOC. V. 128 6947 2006
JRNL REFN ISSN 0002-7863
JRNL PMID 16719475
JRNL DOI 10.1021/JA0608343
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT USING RDCS
REMARK 4
REMARK 4 2GE4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-MAR-06.
REMARK 100 THE DEPOSITION ID IS D_1000037005.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 223
REMARK 210 PH : 6.3
REMARK 210 IONIC STRENGTH : 50MM NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM OMPA U-2H,13C,15N; 500MM
REMARK 210 DPC; 10MM PHOSPHATE BUFFER; PH
REMARK 210 6.3; 50MM NACL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : HNCO BASED EXPERIMENT FOR
REMARK 210 MEASUREMENT 1JHN COUPLINGS; HNCO
REMARK 210 BASED EXPERIMENT FOR MEASUREMENT
REMARK 210 1JNC' COUPLINGS; HNCO BASED
REMARK 210 EXPERIMENT FOR MEASUREMENT 1JC'
REMARK 210 CA COUPLINGS
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 150
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
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: DISTANCE RESTRAINTS, HYDROGEN BONDS AND DIHEDRAL ANGLES
REMARK 210 WERE THE SAME AS FOR PREVIOUS NMR STRUCTURE (PDB CODE 1G90)
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 ASP A 20 36.05 -98.30
REMARK 500 1 ASN A 25 35.85 -153.29
REMARK 500 1 THR A 30 -71.99 -127.48
REMARK 500 1 HIS A 31 -68.26 -147.89
REMARK 500 1 ASN A 33 116.05 -177.20
REMARK 500 1 PHE A 57 -170.05 -67.15
REMARK 500 1 LYS A 64 129.14 -172.45
REMARK 500 1 LYS A 107 105.14 60.26
REMARK 500 1 ASN A 109 30.80 -99.41
REMARK 500 1 ASP A 116 118.73 -162.17
REMARK 500 1 GLU A 134 19.01 58.54
REMARK 500 1 ASN A 146 37.14 -175.82
REMARK 500 1 ASP A 158 35.90 -145.46
REMARK 500 1 ASN A 159 128.04 -174.76
REMARK 500 1 GLU A 174 -51.39 -140.90
REMARK 500 1 ALA A 175 -64.11 -106.92
REMARK 500 2 ASP A 4 28.78 -140.06
REMARK 500 2 ASN A 5 67.05 -64.12
REMARK 500 2 PHE A 23 137.97 -174.75
REMARK 500 2 HIS A 31 33.53 -167.23
REMARK 500 2 GLN A 34 142.31 166.20
REMARK 500 2 LEU A 35 -70.47 -156.47
REMARK 500 2 PHE A 57 -71.87 -86.28
REMARK 500 2 MET A 61 88.28 -157.36
REMARK 500 2 PRO A 62 -175.62 -52.60
REMARK 500 2 TYR A 63 -45.15 -159.57
REMARK 500 2 ALA A 71 177.99 59.81
REMARK 500 2 SER A 108 32.77 -166.15
REMARK 500 2 HIS A 115 178.29 60.30
REMARK 500 2 ASP A 116 33.78 -168.83
REMARK 500 2 SER A 120 149.22 -171.56
REMARK 500 2 GLU A 134 17.72 59.71
REMARK 500 2 THR A 144 78.47 -160.88
REMARK 500 2 ASP A 149 83.79 -162.94
REMARK 500 2 ASP A 158 77.82 -152.17
REMARK 500 2 ASN A 159 35.71 -151.58
REMARK 500 3 LYS A 3 -40.25 -176.89
REMARK 500 3 ASN A 25 -45.15 -162.53
REMARK 500 3 PRO A 29 -175.17 -52.75
REMARK 500 3 ASN A 33 118.85 -171.84
REMARK 500 3 GLN A 34 144.68 167.56
REMARK 500 3 LEU A 35 -71.75 -158.08
REMARK 500 3 LEU A 58 -66.48 -94.01
REMARK 500 3 SER A 66 175.90 60.20
REMARK 500 3 VAL A 67 -47.24 -144.60
REMARK 500 3 LYS A 73 -60.99 -131.05
REMARK 500 3 ALA A 74 148.07 -175.27
REMARK 500 3 LYS A 107 31.44 -163.47
REMARK 500 3 SER A 108 -54.66 -142.08
REMARK 500 3 LYS A 113 -65.18 -156.78
REMARK 500
REMARK 500 THIS ENTRY HAS 197 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1G90 RELATED DB: PDB
REMARK 900 LOWER ACCURACY NMR STRUCTURE OF THE SAME PROTEIN
DBREF 2GE4 A 1 176 UNP P0A910 OMPA_ECOLI 22 197
SEQADV 2GE4 MET A 0 UNP P0A910 INITIATING METHIONINE
SEQADV 2GE4 PHE A 15 UNP P0A910 TRP 36 ENGINEERED MUTATION
SEQADV 2GE4 PHE A 57 UNP P0A910 TRP 78 ENGINEERED MUTATION
SEQADV 2GE4 PHE A 102 UNP P0A910 TRP 123 ENGINEERED MUTATION
SEQADV 2GE4 PHE A 143 UNP P0A910 TRP 164 ENGINEERED MUTATION
SEQRES 1 A 177 MET ALA PRO LYS ASP ASN THR TRP TYR THR GLY ALA LYS
SEQRES 2 A 177 LEU GLY PHE SER GLN TYR HIS ASP THR GLY PHE ILE ASN
SEQRES 3 A 177 ASN ASN GLY PRO THR HIS GLU ASN GLN LEU GLY ALA GLY
SEQRES 4 A 177 ALA PHE GLY GLY TYR GLN VAL ASN PRO TYR VAL GLY PHE
SEQRES 5 A 177 GLU MET GLY TYR ASP PHE LEU GLY ARG MET PRO TYR LYS
SEQRES 6 A 177 GLY SER VAL GLU ASN GLY ALA TYR LYS ALA GLN GLY VAL
SEQRES 7 A 177 GLN LEU THR ALA LYS LEU GLY TYR PRO ILE THR ASP ASP
SEQRES 8 A 177 LEU ASP ILE TYR THR ARG LEU GLY GLY MET VAL PHE ARG
SEQRES 9 A 177 ALA ASP THR LYS SER ASN VAL TYR GLY LYS ASN HIS ASP
SEQRES 10 A 177 THR GLY VAL SER PRO VAL PHE ALA GLY GLY VAL GLU TYR
SEQRES 11 A 177 ALA ILE THR PRO GLU ILE ALA THR ARG LEU GLU TYR GLN
SEQRES 12 A 177 PHE THR ASN ASN ILE GLY ASP ALA HIS THR ILE GLY THR
SEQRES 13 A 177 ARG PRO ASP ASN GLY MET LEU SER LEU GLY VAL SER TYR
SEQRES 14 A 177 ARG PHE GLY GLN GLY GLU ALA ALA
SHEET 1 A 9 THR A 6 SER A 16 0
SHEET 2 A 9 GLN A 34 GLN A 44 -1 O GLY A 36 N GLY A 14
SHEET 3 A 9 GLY A 50 TYR A 55 -1 O MET A 53 N GLY A 41
SHEET 4 A 9 GLN A 75 TYR A 85 -1 O THR A 80 N GLU A 52
SHEET 5 A 9 LEU A 91 ARG A 103 -1 O THR A 95 N LEU A 83
SHEET 6 A 9 GLY A 118 THR A 132 -1 O ALA A 124 N ARG A 96
SHEET 7 A 9 ILE A 135 GLN A 142 -1 O TYR A 141 N GLY A 125
SHEET 8 A 9 MET A 161 PHE A 170 -1 O MET A 161 N GLN A 142
SHEET 9 A 9 THR A 6 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 20 2 Bytes