Header list of 1nil.pdb file
Complete list - 29 201 Bytes
HEADER FIMBRIAL PROTEIN 05-OCT-95 1NIL
TITLE A COMPARISON OF NMR SOLUTION STRUCTURES OF THE RECEPTOR BINDING
TITLE 2 DOMAINS OF PSEUDOMONAS AERUGINOSA PILI STRAINS PAO, KB7, AND PAK:
TITLE 3 IMPLICATIONS FOR RECEPTOR BINDING AND SYNTHETIC VACCINE DESIGN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PAK PILIN, TRANS;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: FIMBRIAL PROTEIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;
SOURCE 3 ORGANISM_TAXID: 287;
SOURCE 4 STRAIN: K
KEYWDS FIMBRIAL PROTEIN
EXPDTA SOLUTION NMR
AUTHOR A.P.CAMPBELL,C.MCINNES,R.S.HODGES,B.D.SYKES
REVDAT 3 29-NOV-17 1NIL 1 REMARK HELIX
REVDAT 2 24-FEB-09 1NIL 1 VERSN
REVDAT 1 29-JAN-96 1NIL 0
JRNL AUTH A.P.CAMPBELL,C.MCINNES,R.S.HODGES,B.D.SYKES
JRNL TITL COMPARISON OF NMR SOLUTION STRUCTURES OF THE RECEPTOR
JRNL TITL 2 BINDING DOMAINS OF PSEUDOMONAS AERUGINOSA PILI STRAINS PAO,
JRNL TITL 3 KB7, AND PAK: IMPLICATIONS FOR RECEPTOR BINDING AND
JRNL TITL 4 SYNTHETIC VACCINE DESIGN.
JRNL REF BIOCHEMISTRY V. 34 16255 1995
JRNL REFN ISSN 0006-2960
JRNL PMID 8845350
JRNL DOI 10.1021/BI00050A005
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH C.MCINNES,C.M.KAY,R.S.HODGES,B.D.SYKES
REMARK 1 TITL CONFORMATIONAL DIFFERENCES BETWEEN CIS AND TRANS PROLINE
REMARK 1 TITL 2 ISOMERS OF A PEPTIDE ANTIGEN REPRESENTING THE RECEPTOR
REMARK 1 TITL 3 BINDING DOMAIN OF PSEUDOMONAS AERUGINOSA AS STUDIED BY 1H
REMARK 1 TITL 4 NMR
REMARK 1 REF BIOPOLYMERS V. 34 1221 1994
REMARK 1 REFN ISSN 0006-3525
REMARK 1 REFERENCE 2
REMARK 1 AUTH C.MCINNES,F.D.SOENNICHSEN,C.M.KAY,R.S.HODGES,B.D.SYKES
REMARK 1 TITL NMR SOLUTION STRUCTURE AND FLEXIBILITY OF A PEPTIDE ANTIGEN
REMARK 1 TITL 2 REPRESENTING THE RECEPTOR BINDING DOMAIN OF PSEUDOMONAS
REMARK 1 TITL 3 AERUGINOSA
REMARK 1 REF BIOCHEMISTRY V. 32 13432 1993
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PEPFLEX II
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1NIL 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_1000175303.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
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 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 C SER A 131 H ASP A 132 1.48
REMARK 500 C ACE A 127 H LYS A 128 1.50
REMARK 500 C LYS A 128 H CYS A 129 1.59
REMARK 500 O SER A 131 N ASP A 132 1.67
REMARK 500 O ACE A 127 N LYS A 128 1.70
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 ACE A 127 C LYS A 128 N -0.304
REMARK 500 LYS A 128 N LYS A 128 CA -0.347
REMARK 500 LYS A 128 CA LYS A 128 CB -0.256
REMARK 500 LYS A 128 CB LYS A 128 CG -0.491
REMARK 500 LYS A 128 CG LYS A 128 CD -0.360
REMARK 500 LYS A 128 CD LYS A 128 CE -0.488
REMARK 500 LYS A 128 CE LYS A 128 NZ -0.456
REMARK 500 LYS A 128 CA LYS A 128 C -0.266
REMARK 500 LYS A 128 C LYS A 128 O -0.247
REMARK 500 LYS A 128 C CYS A 129 N -0.258
REMARK 500 CYS A 129 N CYS A 129 CA -0.239
REMARK 500 CYS A 129 CA CYS A 129 CB -0.173
REMARK 500 CYS A 129 CB CYS A 129 SG -0.193
REMARK 500 CYS A 129 C CYS A 129 O -0.154
REMARK 500 CYS A 129 C THR A 130 N -0.162
REMARK 500 THR A 130 CA THR A 130 CB -0.219
REMARK 500 THR A 130 CB THR A 130 OG1 -0.638
REMARK 500 THR A 130 CB THR A 130 CG2 -0.595
REMARK 500 THR A 130 CA THR A 130 C -0.177
REMARK 500 THR A 130 C THR A 130 O -0.184
REMARK 500 SER A 131 N SER A 131 CA -0.159
REMARK 500 SER A 131 CA SER A 131 CB -0.362
REMARK 500 SER A 131 CB SER A 131 OG -1.170
REMARK 500 SER A 131 C SER A 131 O -0.259
REMARK 500 SER A 131 C ASP A 132 N -0.296
REMARK 500 ASP A 132 N ASP A 132 CA -0.133
REMARK 500 ASP A 132 CA ASP A 132 CB -0.200
REMARK 500 ASP A 132 CB ASP A 132 CG -0.662
REMARK 500 ASP A 132 CG ASP A 132 OD1 -0.920
REMARK 500 ASP A 132 CG ASP A 132 OD2 -0.860
REMARK 500 ASP A 132 CA ASP A 132 C -0.213
REMARK 500 ASP A 132 C ASP A 132 O -0.286
REMARK 500 GLN A 133 N GLN A 133 CA -0.185
REMARK 500 GLN A 133 CA GLN A 133 CB -0.469
REMARK 500 GLN A 133 CB GLN A 133 CG -0.444
REMARK 500 GLN A 133 CG GLN A 133 CD -0.524
REMARK 500 GLN A 133 CD GLN A 133 OE1 -0.814
REMARK 500 GLN A 133 CD GLN A 133 NE2 -0.927
REMARK 500 ASP A 134 CB ASP A 134 CG -0.192
REMARK 500 ASP A 134 CG ASP A 134 OD1 -0.705
REMARK 500 ASP A 134 CG ASP A 134 OD2 -0.675
REMARK 500 GLU A 135 CG GLU A 135 CD -0.138
REMARK 500 GLU A 135 CD GLU A 135 OE1 -0.502
REMARK 500 GLU A 135 CD GLU A 135 OE2 -0.475
REMARK 500 GLN A 136 CB GLN A 136 CG -0.566
REMARK 500 GLN A 136 CG GLN A 136 CD -0.258
REMARK 500 GLN A 136 CD GLN A 136 OE1 -0.617
REMARK 500 GLN A 136 CD GLN A 136 NE2 -0.701
REMARK 500 PHE A 137 CG PHE A 137 CD2 -0.662
REMARK 500 PHE A 137 CG PHE A 137 CD1 -0.703
REMARK 500
REMARK 500 THIS ENTRY HAS 72 BOND DEVIATIONS.
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 LYS A 128 CA - CB - CG ANGL. DEV. = 28.6 DEGREES
REMARK 500 LYS A 128 CB - CG - CD ANGL. DEV. = 35.0 DEGREES
REMARK 500 LYS A 128 CG - CD - CE ANGL. DEV. = 41.6 DEGREES
REMARK 500 LYS A 128 CD - CE - NZ ANGL. DEV. = 52.3 DEGREES
REMARK 500 CYS A 129 CB - CA - C ANGL. DEV. = 7.6 DEGREES
REMARK 500 THR A 130 OG1 - CB - CG2 ANGL. DEV. = -17.9 DEGREES
REMARK 500 THR A 130 CA - CB - CG2 ANGL. DEV. = 11.5 DEGREES
REMARK 500 SER A 131 CA - CB - OG ANGL. DEV. = 45.9 DEGREES
REMARK 500 SER A 131 O - C - N ANGL. DEV. = -10.1 DEGREES
REMARK 500 ASP A 132 CA - CB - CG ANGL. DEV. = 30.2 DEGREES
REMARK 500 ASP A 132 OD1 - CG - OD2 ANGL. DEV. = -84.1 DEGREES
REMARK 500 ASP A 132 CB - CG - OD1 ANGL. DEV. = 42.6 DEGREES
REMARK 500 ASP A 132 CB - CG - OD2 ANGL. DEV. = 41.5 DEGREES
REMARK 500 GLN A 133 OE1 - CD - NE2 ANGL. DEV. = 102.4 DEGREES
REMARK 500 GLN A 133 CG - CD - OE1 ANGL. DEV. = 49.7 DEGREES
REMARK 500 GLN A 133 CG - CD - NE2 ANGL. DEV. = 52.5 DEGREES
REMARK 500 ASP A 134 OD1 - CG - OD2 ANGL. DEV. = -81.7 DEGREES
REMARK 500 ASP A 134 CB - CG - OD1 ANGL. DEV. = 42.7 DEGREES
REMARK 500 ASP A 134 CB - CG - OD2 ANGL. DEV. = 39.1 DEGREES
REMARK 500 GLU A 135 OE1 - CD - OE2 ANGL. DEV. = -34.3 DEGREES
REMARK 500 GLU A 135 CG - CD - OE1 ANGL. DEV. = 22.1 DEGREES
REMARK 500 GLU A 135 CG - CD - OE2 ANGL. DEV. = 12.2 DEGREES
REMARK 500 GLN A 136 CA - CB - CG ANGL. DEV. = 28.5 DEGREES
REMARK 500 GLN A 136 CB - CG - CD ANGL. DEV. = 33.3 DEGREES
REMARK 500 GLN A 136 OE1 - CD - NE2 ANGL. DEV. = -53.8 DEGREES
REMARK 500 GLN A 136 CG - CD - OE1 ANGL. DEV. = 26.2 DEGREES
REMARK 500 GLN A 136 CG - CD - NE2 ANGL. DEV. = 27.4 DEGREES
REMARK 500 PHE A 137 CB - CG - CD2 ANGL. DEV. = 52.4 DEGREES
REMARK 500 PHE A 137 CD1 - CG - CD2 ANGL. DEV. = 109.5 DEGREES
REMARK 500 PHE A 137 CB - CG - CD1 ANGL. DEV. = 53.7 DEGREES
REMARK 500 PHE A 137 CG - CD1 - CE1 ANGL. DEV. = 54.5 DEGREES
REMARK 500 PHE A 137 CG - CD2 - CE2 ANGL. DEV. = 55.1 DEGREES
REMARK 500 PHE A 137 CD1 - CE1 - CZ ANGL. DEV. = 55.6 DEGREES
REMARK 500 PHE A 137 CE1 - CZ - CE2 ANGL. DEV. = 111.1 DEGREES
REMARK 500 PHE A 137 CZ - CE2 - CD2 ANGL. DEV. = 55.3 DEGREES
REMARK 500 LYS A 140 CB - CG - CD ANGL. DEV. = 15.7 DEGREES
REMARK 500 LYS A 140 CD - CE - NZ ANGL. DEV. = 19.8 DEGREES
REMARK 500 SER A 143 CA - CB - OG ANGL. DEV. = 52.9 DEGREES
REMARK 500 LYS A 144 CA - CB - CG ANGL. DEV. = 36.6 DEGREES
REMARK 500 LYS A 144 CB - CG - CD ANGL. DEV. = 34.4 DEGREES
REMARK 500 LYS A 144 CG - CD - CE ANGL. DEV. = 34.5 DEGREES
REMARK 500 LYS A 144 CD - CE - NZ ANGL. DEV. = 26.5 DEGREES
REMARK 500 LYS A 144 CA - C - O ANGL. DEV. = 30.1 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 SER A 131 -76.22 -83.31
REMARK 500 ASP A 132 -72.12 -103.61
REMARK 500 GLN A 133 85.78 -153.08
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1NIM RELATED DB: PDB
DBREF 1NIL A 128 144 UNP P02973 FMPA_PSEAE 134 150
SEQRES 1 A 18 ACE LYS CYS THR SER ASP GLN ASP GLU GLN PHE ILE PRO
SEQRES 2 A 18 LYS GLY CYS SER LYS
HET ACE A 127 6
HETNAM ACE ACETYL GROUP
FORMUL 1 ACE C2 H4 O
SSBOND 1 CYS A 129 CYS A 142 1555 1555 1.24
LINK C ACE A 127 N LYS A 128 1555 1555 1.03
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 - 29 201 Bytes