Header list of 2d82.pdb file
Complete list - 9 20 Bytes
HEADER TRANSFERASE 01-DEC-05 2D82 TITLE TARGET STRUCTURE-BASED DISCOVERY OF SMALL MOLECULES THAT BLOCK HUMAN TITLE 2 P53 AND CREB BINDING PROTEIN (CBP) ASSOCIATION COMPND MOL_ID: 1; COMPND 2 MOLECULE: CREB-BINDING PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BROMODOMAIN; COMPND 5 SYNONYM: CBP; COMPND 6 EC: 2.3.1.48; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B KEYWDS BROMODOMAIN, CREB, CBP, P53, CHEMICAL LIGAND, 9-ACETYL-2, 3, 4, 9- KEYWDS 2 TETRAHYDRO-CARBAZOL-1-ONE, TRANSFERASE EXPDTA SOLUTION NMR AUTHOR SACHCHIDANAND,L.RESNICK-SILVERMAN,S.YAN,S.MUJTABA,W.J.LIU,L.ZENG, AUTHOR 2 J.J.MANFREDI,M.M.ZHOU REVDAT 3 09-MAR-22 2D82 1 REMARK SEQADV REVDAT 2 24-FEB-09 2D82 1 VERSN REVDAT 1 04-APR-06 2D82 0 JRNL AUTH SACHCHIDANAND,L.RESNICK-SILVERMAN,S.YAN,S.MUTJABA,W.J.LIU, JRNL AUTH 2 L.ZENG,J.J.MANFREDI,M.M.ZHOU JRNL TITL TARGET STRUCTURE-BASED DISCOVERY OF SMALL MOLECULES THAT JRNL TITL 2 BLOCK HUMAN P53 AND CREB BINDING PROTEIN ASSOCIATION JRNL REF CHEM.BIOL. V. 13 81 2006 JRNL REFN ISSN 1074-5521 JRNL PMID 16426974 JRNL DOI 10.1016/J.CHEMBIOL.2005.10.014 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 2.3, ARIA 2.0 REMARK 3 AUTHORS : F.DELAGLIO, S.GRZESIEK, G.VUISTER, G.ZHU, REMARK 3 J.PFEIFER, A.BAX (NMRPIPE), M.NILGES, S.O'DONOGHUE REMARK 3 (ARIA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2D82 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-DEC-05. REMARK 100 THE DEPOSITION ID IS D_1000025103. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.5MM CBP BROMODOMAIN U-15N, REMARK 210 13C; 3.0MM CRB LIGAND; 100MM REMARK 210 PHOSPHATE BUFFER; PH 6.5; 0.5MM REMARK 210 CBP BROMODOMAIN U-15N, 13C, 75% REMARK 210 2H; 3.0MM CRB LIGAND; 100MM REMARK 210 PHOSPHATE BUFFER; PH 6.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPERATED_NOESY, 3D_13C REMARK 210 -SEPERATED_TOCSY; 3D_13C-EDITED_13C/15N-FILTERED_NOESY; 3D_ REMARK 210 HNCACB, 3D_HNCOCACB, 3D_CCONH REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRVIEW 5.0.4, X-PLOR 3.851 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS 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: 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 A1082 91.78 -57.42 REMARK 500 LYS A1083 -63.62 -93.41 REMARK 500 ILE A1084 169.95 54.14 REMARK 500 PHE A1085 -75.14 -113.41 REMARK 500 LYS A1086 175.69 170.67 REMARK 500 ASP A1105 -64.19 -93.83 REMARK 500 LEU A1109 -66.34 -95.62 REMARK 500 PRO A1114 178.34 -57.10 REMARK 500 ASP A1116 76.76 52.24 REMARK 500 PRO A1123 97.71 -61.40 REMARK 500 ASP A1124 -42.06 -174.89 REMARK 500 MET A1133 167.49 55.59 REMARK 500 ARG A1169 -157.93 53.83 REMARK 500 THR A1171 42.28 -102.71 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TTR A 201 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1JSP RELATED DB: PDB REMARK 900 STRUCTURAL MECHANISM OF THE BROMODOMAIN OF THE COACTIVATOR CBP IN REMARK 900 P53 TRANSCRIPTIONAL ACTIVATION DBREF 2D82 A 1081 1197 UNP Q92793 CBP_HUMAN 1081 1197 SEQADV 2D82 GLY A 1077 UNP Q92793 CLONING ARTIFACT SEQADV 2D82 SER A 1078 UNP Q92793 CLONING ARTIFACT SEQADV 2D82 HIS A 1079 UNP Q92793 CLONING ARTIFACT SEQADV 2D82 MET A 1080 UNP Q92793 CLONING ARTIFACT SEQRES 1 A 121 GLY SER HIS MET ARG LYS LYS ILE PHE LYS PRO GLU GLU SEQRES 2 A 121 LEU ARG GLN ALA LEU MET PRO THR LEU GLU ALA LEU TYR SEQRES 3 A 121 ARG GLN ASP PRO GLU SER LEU PRO PHE ARG GLN PRO VAL SEQRES 4 A 121 ASP PRO GLN LEU LEU GLY ILE PRO ASP TYR PHE ASP ILE SEQRES 5 A 121 VAL LYS ASN PRO MET ASP LEU SER THR ILE LYS ARG LYS SEQRES 6 A 121 LEU ASP THR GLY GLN TYR GLN GLU PRO TRP GLN TYR VAL SEQRES 7 A 121 ASP ASP VAL TRP LEU MET PHE ASN ASN ALA TRP LEU TYR SEQRES 8 A 121 ASN ARG LYS THR SER ARG VAL TYR LYS PHE CYS SER LYS SEQRES 9 A 121 LEU ALA GLU VAL PHE GLU GLN GLU ILE ASP PRO VAL MET SEQRES 10 A 121 GLN SER LEU GLY HET TTR A 201 30 HETNAM TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE FORMUL 2 TTR C14 H13 N O2 HELIX 1 1 LYS A 1086 ARG A 1103 1 18 HELIX 2 2 ASP A 1116 GLY A 1121 1 6 HELIX 3 3 ASP A 1134 GLY A 1145 1 12 HELIX 4 4 GLU A 1149 ASN A 1168 1 20 HELIX 5 5 SER A 1172 GLY A 1197 1 26 SITE 1 AC1 4 PRO A1110 VAL A1115 LEU A1120 TYR A1125 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 - 9 20 Bytes