Header list of 1k1c.pdb file
Complete list - b 23 2 Bytes
HEADER TRANSPORT PROTEIN 25-SEP-01 1K1C
TITLE SOLUTION STRUCTURE OF CRH, THE BACILLUS SUBTILIS CATABOLITE REPRESSION
TITLE 2 HPR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CATABOLITE REPRESSION HPR-LIKE PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 3 ORGANISM_TAXID: 1423;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS OPEN-FACED B-SANDWICH, PHOSPHOTRANSFERASE SYSTEM, CARBON CATABOLITE
KEYWDS 2 REPRESSION, TRANSPORT PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 24
AUTHOR A.FAVIER,B.BRUTSCHER,M.BLACKLEDGE,A.GALINIER,J.DEUTSCHER,F.PENIN,
AUTHOR 2 D.MARION
REVDAT 4 23-FEB-22 1K1C 1 REMARK
REVDAT 3 24-FEB-09 1K1C 1 VERSN
REVDAT 2 03-APR-02 1K1C 1 JRNL
REVDAT 1 17-OCT-01 1K1C 0
JRNL AUTH A.FAVIER,B.BRUTSCHER,M.BLACKLEDGE,A.GALINIER,J.DEUTSCHER,
JRNL AUTH 2 F.PENIN,D.MARION
JRNL TITL SOLUTION STRUCTURE AND DYNAMICS OF CRH, THE BACILLUS
JRNL TITL 2 SUBTILIS CATABOLITE REPRESSION HPR.
JRNL REF J.MOL.BIOL. V. 317 131 2002
JRNL REFN ISSN 0022-2836
JRNL PMID 11916384
JRNL DOI 10.1006/JMBI.2002.5397
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH F.PENIN,A.FAVIER,R.MONTSERRET,B.BRUTSCHER,J.DEUTSCHER,
REMARK 1 AUTH 2 D.MARION,D.GALINIER
REMARK 1 TITL EVIDENCE FOR A DIMERISATION STATE OF THE BACILLUS SUBTILIS
REMARK 1 TITL 2 CATABOLITE REPRESSION HPR-LIKE PROTEIN, CRH
REMARK 1 REF J.MOL.MICROBIOL.BIOTECHNOL. V. 3 429 2001
REMARK 1 REFN ISSN 1464-1801
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER 95.0, AMBER 4
REMARK 3 AUTHORS : MSI (DISCOVER), CORNELL ET AL. (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1K1C COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-SEP-01.
REMARK 100 THE DEPOSITION ID IS D_1000014436.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.5
REMARK 210 IONIC STRENGTH : 50 MM NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5MM CRH, 15N, 20 MM SODIUM
REMARK 210 PHOSPHATE BUFFER, 50 MM NACL,
REMARK 210 0.05% SODIUM AZIDE; 0.5MM CRH,
REMARK 210 15N 13C, 20 MM SODIUM PHOSPHATE
REMARK 210 BUFFER, 50 MM NACL, 0.05% SODIUM
REMARK 210 AZIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; HNCA-J
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 : FELIX 2000, VNMR 6.A, INSIGHT II
REMARK 210 97.0
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 250
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 24
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 16
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 HG2 GLU A 36 HB2 LYS A 41 0.93
REMARK 500 HB2 GLN A 3 HG3 GLN A 66 0.98
REMARK 500 HA LYS A 37 HG13 VAL A 61 1.03
REMARK 500 HD3 LYS A 11 HA VAL A 85 1.15
REMARK 500 HA SER A 31 HA3 GLY A 67 1.21
REMARK 500 HB2 GLU A 25 HD13 LEU A 77 1.23
REMARK 500 HB3 LYS A 5 HG12 ILE A 64 1.25
REMARK 500 HA LEU A 14 HB1 ALA A 19 1.25
REMARK 500 HD12 LEU A 35 HG21 VAL A 61 1.25
REMARK 500 HA GLU A 7 HA THR A 62 1.27
REMARK 500 HG3 GLN A 3 HB2 GLN A 66 1.29
REMARK 500 HA GLN A 71 HD22 LEU A 74 1.29
REMARK 500 HD13 LEU A 10 H GLY A 13 1.30
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 4 VAL A 61 CA - CB - CG1 ANGL. DEV. = -9.8 DEGREES
REMARK 500 6 ALA A 19 N - CA - CB ANGL. DEV. = -10.6 DEGREES
REMARK 500 9 VAL A 61 CA - CB - CG1 ANGL. DEV. = -10.5 DEGREES
REMARK 500 11 ALA A 19 N - CA - CB ANGL. DEV. = -8.7 DEGREES
REMARK 500 17 LEU A 77 CA - CB - CG ANGL. DEV. = -15.7 DEGREES
REMARK 500 23 VAL A 61 CA - CB - CG1 ANGL. DEV. = -10.3 DEGREES
REMARK 500 24 TYR A 80 CB - CG - CD2 ANGL. DEV. = -3.7 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 LEU A 14 54.50 34.05
REMARK 500 1 ALA A 16 -55.58 175.98
REMARK 500 1 LYS A 37 94.24 -58.41
REMARK 500 1 LEU A 50 -76.88 -70.61
REMARK 500 1 SER A 52 -72.33 -83.26
REMARK 500 1 GLN A 66 63.68 -110.64
REMARK 500 1 ASP A 69 51.65 -110.54
REMARK 500 1 GLU A 70 -79.72 -50.58
REMARK 500 1 GLU A 84 -105.93 -108.92
REMARK 500 2 ALA A 16 -66.44 65.53
REMARK 500 2 PHE A 22 -72.26 -49.63
REMARK 500 2 LYS A 37 95.43 -64.20
REMARK 500 2 LEU A 50 -72.67 -49.36
REMARK 500 2 SER A 52 -79.34 -81.27
REMARK 500 2 GLN A 66 62.58 -116.22
REMARK 500 2 GLU A 70 -78.05 -35.95
REMARK 500 2 GLU A 84 -102.95 -109.66
REMARK 500 3 LEU A 10 89.26 -64.29
REMARK 500 3 LEU A 14 60.67 38.77
REMARK 500 3 ALA A 16 -23.82 -166.71
REMARK 500 3 ARG A 17 -73.99 -113.30
REMARK 500 3 LYS A 37 87.79 -63.21
REMARK 500 3 SER A 52 -71.19 -81.32
REMARK 500 3 THR A 57 121.33 -38.77
REMARK 500 3 GLN A 66 66.03 -117.33
REMARK 500 3 ASP A 69 56.01 -111.81
REMARK 500 3 GLU A 70 -73.73 -59.68
REMARK 500 3 GLU A 84 -129.84 -86.63
REMARK 500 4 LEU A 14 64.30 39.95
REMARK 500 4 GLN A 15 -71.12 -100.17
REMARK 500 4 ALA A 16 -14.59 -144.83
REMARK 500 4 ARG A 17 -76.22 -131.61
REMARK 500 4 LYS A 37 84.30 -67.67
REMARK 500 4 LEU A 50 -72.44 -45.76
REMARK 500 4 GLU A 70 -80.06 -34.01
REMARK 500 4 GLU A 84 -114.11 -97.04
REMARK 500 5 ALA A 16 -131.01 61.34
REMARK 500 5 ARG A 17 -60.99 -24.69
REMARK 500 5 PRO A 18 -76.12 -53.44
REMARK 500 5 LYS A 37 87.92 -62.02
REMARK 500 5 LEU A 50 -80.72 -70.10
REMARK 500 5 SER A 52 -77.01 -81.42
REMARK 500 5 ASP A 69 56.75 -111.26
REMARK 500 5 GLU A 70 -72.38 -61.43
REMARK 500 5 GLU A 84 -110.01 -96.30
REMARK 500 6 LEU A 10 85.16 -66.93
REMARK 500 6 LEU A 14 56.29 39.47
REMARK 500 6 GLN A 15 -62.88 -95.60
REMARK 500 6 ALA A 16 -39.53 -130.37
REMARK 500 6 ARG A 17 -61.85 -146.86
REMARK 500
REMARK 500 THIS ENTRY HAS 254 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 PHE A 29 0.09 SIDE CHAIN
REMARK 500 2 PHE A 29 0.08 SIDE CHAIN
REMARK 500 2 TYR A 80 0.18 SIDE CHAIN
REMARK 500 3 TYR A 80 0.07 SIDE CHAIN
REMARK 500 4 TYR A 80 0.09 SIDE CHAIN
REMARK 500 5 PHE A 29 0.08 SIDE CHAIN
REMARK 500 5 TYR A 80 0.12 SIDE CHAIN
REMARK 500 6 TYR A 80 0.20 SIDE CHAIN
REMARK 500 7 PHE A 22 0.14 SIDE CHAIN
REMARK 500 8 TYR A 80 0.11 SIDE CHAIN
REMARK 500 9 PHE A 22 0.08 SIDE CHAIN
REMARK 500 9 TYR A 80 0.09 SIDE CHAIN
REMARK 500 11 TYR A 80 0.07 SIDE CHAIN
REMARK 500 12 TYR A 80 0.07 SIDE CHAIN
REMARK 500 14 ARG A 17 0.09 SIDE CHAIN
REMARK 500 16 PHE A 29 0.07 SIDE CHAIN
REMARK 500 17 TYR A 80 0.16 SIDE CHAIN
REMARK 500 18 TYR A 80 0.08 SIDE CHAIN
REMARK 500 19 TYR A 80 0.08 SIDE CHAIN
REMARK 500 20 TYR A 80 0.12 SIDE CHAIN
REMARK 500 22 PHE A 22 0.08 SIDE CHAIN
REMARK 500 23 TYR A 80 0.19 SIDE CHAIN
REMARK 500 24 ARG A 9 0.10 SIDE CHAIN
REMARK 500 24 TYR A 80 0.12 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2HID RELATED DB: PDB
REMARK 900 2HID CONTAINS CRH HOMOLOGOUS PROTEIN
DBREF 1K1C A 2 85 UNP O06976 CRH_BACSU 2 85
SEQRES 1 A 84 VAL GLN GLN LYS VAL GLU VAL ARG LEU LYS THR GLY LEU
SEQRES 2 A 84 GLN ALA ARG PRO ALA ALA LEU PHE VAL GLN GLU ALA ASN
SEQRES 3 A 84 ARG PHE THR SER ASP VAL PHE LEU GLU LYS ASP GLY LYS
SEQRES 4 A 84 LYS VAL ASN ALA LYS SER ILE MET GLY LEU MET SER LEU
SEQRES 5 A 84 ALA VAL SER THR GLY THR GLU VAL THR LEU ILE ALA GLN
SEQRES 6 A 84 GLY GLU ASP GLU GLN GLU ALA LEU GLU LYS LEU ALA ALA
SEQRES 7 A 84 TYR VAL GLN GLU GLU VAL
HELIX 1 1 ALA A 16 PHE A 29 1 14
HELIX 2 2 SER A 46 MET A 51 1 6
HELIX 3 3 ASP A 69 GLU A 84 1 16
SHEET 1 A 4 GLN A 3 ARG A 9 0
SHEET 2 A 4 GLU A 60 GLY A 67 -1 O LEU A 63 N VAL A 6
SHEET 3 A 4 SER A 31 LYS A 37 -1 N GLU A 36 O THR A 62
SHEET 4 A 4 LYS A 40 VAL A 42 -1 O LYS A 40 N LYS A 37
CRYST1 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