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HEADER LYASE/LYASE/SIGNALING PROTEIN 16-AUG-99 1CS4 TITLE COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN TITLE 2 ADENYLYL CYCLASE: COMPLEX WITH 2'-DEOXY-ADENOSINE 3'- TITLE 3 MONOPHOSPHATE, PYROPHOSPHATE AND MG COMPND MOL_ID: 1; COMPND 2 MOLECULE: TYPE V ADENYLATE CYCLASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C1A DOMAIN; COMPND 5 SYNONYM: ATP PYROPHOSPHATE-LYASE; COMPND 6 EC: 4.6.1.1; COMPND 7 ENGINEERED: YES; COMPND 8 MUTATION: YES; COMPND 9 MOL_ID: 2; COMPND 10 MOLECULE: TYPE II ADENYLATE CYCLASE; COMPND 11 CHAIN: B; COMPND 12 FRAGMENT: C2A DOMAIN; COMPND 13 SYNONYM: ATP PYROPHOSPHATE-LYASE, ADENYLYL CYCLASE; COMPND 14 EC: 4.6.1.1; COMPND 15 ENGINEERED: YES; COMPND 16 MOL_ID: 3; COMPND 17 MOLECULE: GUANINE NUCLEOTIDE-BINDING PROTEIN G(S); COMPND 18 CHAIN: C; COMPND 19 FRAGMENT: GS(ALPHA); COMPND 20 SYNONYM: ADENYLATE CYCLASE-STIMULATING G ALPHA PROTEIN; COMPND 21 ENGINEERED: YES; COMPND 22 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CANIS FAMILIARIS; SOURCE 3 ORGANISM_COMMON: DOG; SOURCE 4 ORGAN: HEART; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PQE60-H6-VC1(580); SOURCE 9 MOL_ID: 2; SOURCE 10 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; SOURCE 11 ORGANISM_COMMON: RAT; SOURCE 12 ORGAN: BRAIN; SOURCE 13 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 14 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 15 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 16 EXPRESSION_SYSTEM_PLASMID: PQE60-ARGC-IIC2; SOURCE 17 MOL_ID: 3; SOURCE 18 ORGANISM_SCIENTIFIC: BOS TAURUS; SOURCE 19 ORGANISM_COMMON: BOVINE; SOURCE 20 ORGAN: NOSTRIL; SOURCE 21 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 22 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 23 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 24 EXPRESSION_SYSTEM_PLASMID: PQE60-GSALPHA-H KEYWDS COMPLEX (LYASE/HYDROLASE), HYDROLASE, SIGNAL TRANSDUCING KEYWDS 2 PROTEIN, CYCLASE, EFFECTOR ENZYME, LYASE/HYDROLASE COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR J.J.G.TESMER,C.A.DESSAUER,R.K.SUNAHARA,R.A.JOHNSON, AUTHOR 2 A.G.GILMAN,S.R.SPRANG REVDAT 2 21-MAR-01 1CS4 3 HETATM REMARK REVDAT 1 10-JAN-01 1CS4 0 JRNL AUTH J.J.G.TESMER,C.A.DESSAUER,R.K.SUNAHARA,L.D.MURRAY, JRNL AUTH 2 R.A.JOHNSON,A.G.GILMAN,S.R.SPRANG JRNL TITL MOLECULAR BASIS FOR P-SITE INHIBITION OF ADENYLYL JRNL TITL 2 CYCLASE JRNL REF BIOCHEMISTRY V. 39 14464 2000 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.J.G.TESMER,R.K.SUNAHARA,A.G.GILMAN,S.R.SPRANG REMARK 1 TITL CRYSTAL STRUCTURE OF THE CATALYTIC DOMAINS OF REMARK 1 TITL 2 ADENYLYL CYCLASE IN A COMPLEX WITH REMARK 1 TITL 3 GS(ALPHA)-GTP(GAMMA)S REMARK 1 REF SCIENCE V. 278 1907 1997 REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. 2.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : CNS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 15.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 OUTLIER CUTOFF HIGH (RMS(ABS(F))) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 90.1 REMARK 3 NUMBER OF REFLECTIONS : 36050 REMARK 3 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.216 REMARK 3 FREE R VALUE : 0.264 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000 REMARK 3 FREE R VALUE TEST SET COUNT : 3639 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 5647 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 119 REMARK 3 SOLVENT ATOMS : 77 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 53.60 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -12.73000 REMARK 3 B22 (A**2) : -23.79000 REMARK 3 B33 (A**2) : 36.52000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.007 REMARK 3 BOND ANGLES (DEGREES) : 1.22 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : NULL REMARK 3 KSOL : NULL REMARK 3 BSOL : NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
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