Header list of 1q3t.pdb file
Complete list - 2 20 Bytes
HEADER TRANSFERASE 31-JUL-03 1Q3T
TITLE SOLUTION STRUCTURE AND FUNCTION OF AN ESSENTIAL CMP KINASE OF
TITLE 2 STREPTOCOCCUS PNEUMONIAE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYTIDYLATE KINASE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: CK, CYTIDINE MONOPHOSPHATE KINASE, CMP KINASE;
COMPND 5 EC: 2.7.4.14;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE;
SOURCE 3 ORGANISM_TAXID: 1313;
SOURCE 4 GENE: CMP;
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: PET15B
KEYWDS NUCLEOTIDE MONOPHOSPHATE KINASE, CMP KINASE, CYTIDYLATE KINASE,
KEYWDS 2 TRANSFERASE
EXPDTA SOLUTION NMR
AUTHOR L.YU,J.MACK,P.J.HAJDUK,S.J.KAKAVAS,A.Y.SAIKI,C.G.LERNER,
AUTHOR 2 E.T.OLEJNICZAK
REVDAT 3 02-MAR-22 1Q3T 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1Q3T 1 VERSN
REVDAT 1 03-AUG-04 1Q3T 0
JRNL AUTH L.YU,J.MACK,P.J.HAJDUK,S.J.KAKAVAS,A.Y.SAIKI,C.G.LERNER,
JRNL AUTH 2 E.T.OLEJNICZAK
JRNL TITL SOLUTION STRUCTURE AND FUNCTION OF AN ESSENTIAL CMP KINASE
JRNL TITL 2 OF STREPTOCOCCUS PNEUMONIAE
JRNL REF PROTEIN SCI. V. 12 2613 2003
JRNL REFN ISSN 0961-8368
JRNL PMID 14573872
JRNL DOI 10.1110/PS.03256803
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNX 2000
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1Q3T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-AUG-03.
REMARK 100 THE DEPOSITION ID IS D_1000019880.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 20MM SODIUM PHOSPHATE, 50MM
REMARK 210 AMMONIUM SULFATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM CMP KINASE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D TRIPLE RESONANCE EXPERIMENTS
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNX 2000
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMZED AVERAGE STRUCTURE
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS 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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 RES C SSSEQI
REMARK 465 MET A 1
REMARK 465 LYS A 2
REMARK 465 HIS A 3
REMARK 465 HIS A 4
REMARK 465 HIS A 5
REMARK 465 HIS A 6
REMARK 465 HIS A 7
REMARK 465 HIS A 8
REMARK 465 ASP A 9
REMARK 465 ASP A 10
REMARK 465 ASP A 11
REMARK 465 ASP A 12
REMARK 465 LYS A 13
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 LYS A 15 -78.71 65.36
REMARK 500 THR A 16 141.79 -178.66
REMARK 500 ALA A 25 -46.19 -155.81
REMARK 500 SER A 26 108.06 67.47
REMARK 500 LEU A 63 58.93 -90.32
REMARK 500 GLU A 67 57.95 -103.56
REMARK 500 THR A 87 30.75 -95.34
REMARK 500 ARG A 104 -173.86 -54.46
REMARK 500 ASP A 144 36.65 -97.87
REMARK 500 ILE A 145 50.62 -109.66
REMARK 500 VAL A 148 -79.20 -170.34
REMARK 500 GLU A 180 53.69 -141.94
REMARK 500 HIS A 199 31.24 -140.82
REMARK 500 ARG A 200 -166.07 -119.13
REMARK 500 GLU A 201 -60.34 -123.77
REMARK 500 LEU A 205 -82.07 -60.73
REMARK 500 LYS A 206 29.74 45.95
REMARK 500 GLN A 207 115.93 61.90
REMARK 500 ALA A 208 174.44 -50.23
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1Q3T A 14 236 UNP Q97PK6 KCY_STRPN 1 223
SEQADV 1Q3T MET A 1 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T LYS A 2 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T HIS A 3 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T HIS A 4 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T HIS A 5 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T HIS A 6 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T HIS A 7 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T HIS A 8 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T ASP A 9 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T ASP A 10 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T ASP A 11 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T ASP A 12 UNP Q97PK6 EXPRESSION TAG
SEQADV 1Q3T LYS A 13 UNP Q97PK6 EXPRESSION TAG
SEQRES 1 A 236 MET LYS HIS HIS HIS HIS HIS HIS ASP ASP ASP ASP LYS
SEQRES 2 A 236 MET LYS THR ILE GLN ILE ALA ILE ASP GLY PRO ALA SER
SEQRES 3 A 236 SER GLY LYS SER THR VAL ALA LYS ILE ILE ALA LYS ASP
SEQRES 4 A 236 PHE GLY PHE THR TYR LEU ASP THR GLY ALA MET TYR ARG
SEQRES 5 A 236 ALA ALA THR TYR MET ALA LEU LYS ASN GLN LEU GLY VAL
SEQRES 6 A 236 GLU GLU VAL GLU ALA LEU LEU ALA LEU LEU ASP GLN HIS
SEQRES 7 A 236 PRO ILE SER PHE GLY ARG SER GLU THR GLY ASP GLN LEU
SEQRES 8 A 236 VAL PHE VAL GLY ASP VAL ASP ILE THR HIS PRO ILE ARG
SEQRES 9 A 236 GLU ASN GLU VAL THR ASN HIS VAL SER ALA ILE ALA ALA
SEQRES 10 A 236 ILE PRO GLU VAL ARG GLU LYS LEU VAL SER LEU GLN GLN
SEQRES 11 A 236 GLU ILE ALA GLN GLN GLY GLY ILE VAL MET ASP GLY ARG
SEQRES 12 A 236 ASP ILE GLY THR VAL VAL LEU PRO GLN ALA GLU LEU LYS
SEQRES 13 A 236 ILE PHE LEU VAL ALA SER VAL ASP GLU ARG ALA GLU ARG
SEQRES 14 A 236 ARG TYR LYS GLU ASN ILE ALA LYS GLY ILE GLU THR ASP
SEQRES 15 A 236 LEU GLU THR LEU LYS LYS GLU ILE ALA ALA ARG ASP TYR
SEQRES 16 A 236 LYS ASP SER HIS ARG GLU THR SER PRO LEU LYS GLN ALA
SEQRES 17 A 236 GLU ASP ALA VAL TYR LEU ASP THR THR GLY LEU ASN ILE
SEQRES 18 A 236 GLN GLU VAL VAL GLU LYS ILE LYS ALA GLU ALA GLU LYS
SEQRES 19 A 236 ARG MET
HELIX 1 1 GLY A 28 GLY A 41 1 14
HELIX 2 2 THR A 47 ASN A 61 1 15
HELIX 3 3 GLU A 67 HIS A 78 1 12
HELIX 4 4 GLU A 105 ALA A 117 1 13
HELIX 5 5 GLU A 120 GLN A 134 1 15
HELIX 6 6 SER A 162 LYS A 177 1 16
HELIX 7 7 ASP A 182 SER A 198 1 17
HELIX 8 8 ASN A 220 MET A 236 1 17
SHEET 1 A 5 THR A 43 ASP A 46 0
SHEET 2 A 5 ILE A 138 ASP A 141 1 O VAL A 139 N LEU A 45
SHEET 3 A 5 GLN A 18 ASP A 22 1 N ILE A 19 O ILE A 138
SHEET 4 A 5 LEU A 155 VAL A 160 1 O ILE A 157 N ASP A 22
SHEET 5 A 5 VAL A 212 ASP A 215 1 O VAL A 212 N PHE A 158
SHEET 1 B 3 SER A 81 SER A 85 0
SHEET 2 B 3 ASP A 89 VAL A 94 -1 O LEU A 91 N GLY A 83
SHEET 3 B 3 VAL A 97 ILE A 99 -1 O ILE A 99 N VAL A 92
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 - 2 20 Bytes