Structure of PDB 8cna Chain A Binding Site BS05

Receptor Information
>8cna Chain A (length=533) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSSQPRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPD
YFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRV
YKFCSKLAEVFEQEIDPVMQSLGYCCGRKYEFSPQTDTLDPEPFVDCKEC
GRKMHQICVLHYDIIWPSGFVCDNCLKKTGRPRKENKFSAKRLQTTRLGN
HLEDRVNKFLRRQNHPEAGEVFVRVVASSDKTVEVKPGMKSRFVDSGEMS
ESFPYRTKALFAFEEIDGVDVCFFGMHVQEYGSDCPPPNTRRVYISYLDS
IHFFRPRCLCTAVYHEILIGYLEYVKKLGYVTGHIWACPPSEGDDYIFHC
HPPDQKIPKPKRLQEWFKKMLDKAFAERIINDYKDIFKQANEDRLTSAKE
LPYFEGDFWPNVLEESIKEKLYATMEKHKEVFFVIHLHAGQPPIVDPDPL
LSCDLMDGRDAFLTLARDKHWEFSSLRRSKWSTLCMLVELHTQGQDRFVY
TCNECKHHVETRWHCTVCEDYDLCINHTHKMVK
Ligand information
Ligand ID01K
InChIInChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1
InChIKeyYGZKIOPJGFQDSR-VLHHDIFDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N
OpenEye OEToolkits 1.5.0CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N
CACTVS 3.341CC(=O)N[CH](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O
CACTVS 3.341CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O
ACDLabs 10.04O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC31 H53 N10 O19 P3 S
Name[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate;
Lysine-COENZYME A derivative
ChEMBL
DrugBank
ZINCZINC000195986749
PDB chain8cna Chain A Residue 1805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cna Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA
Resolution2.463 Å
Binding residue
(original residue number in PDB)
Y1433 L1434 S1436 T1447 Y1450 W1472 A1473 C1474 P1476 Y1482 K1492 I1493 P1494 R1498 W1502 F1503
Binding residue
(residue number reindexed from 1)
Y297 L298 S300 T311 Y314 W336 A337 C338 P340 Y346 K356 I357 P358 R362 W366 F367
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function

View graph for
Biological Process
External links
PDB RCSB:8cna, PDBe:8cna, PDBj:8cna
PDBsum8cna
PubMed
UniProtP45481|CBP_MOUSE Histone lysine acetyltransferase CREBBP (Gene Name=Crebbp)

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