Structure of PDB 8buq Chain G Binding Site BS01

Receptor Information
>8buq Chain G (length=826) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLR
PVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQSGESIDI
ITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNK
ELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREK
EFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAP
PIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEQMDGTVTLKDL
RVELLGETSIAECLTYLDNGVVFVGSRLGDSQLVKLNVDSNEQGSYVVAM
ETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIKLHIRT
VPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSSS
VSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYAL
SLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAEK
EVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALYL
KTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDDN
FLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLVM
QNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIKS
VGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQY
DDGSGMKREATADDLIKVVEELTRIH
Ligand information
Ligand IDRQ9
InChIInChI=1S/C22H27ClN8O/c1-4-16(12-32)26-22-27-20(19-21(28-22)30(13-25-19)14(2)3)24-11-17-8-9-31(29-17)18-7-5-6-15(23)10-18/h5-10,13-14,16,32H,4,11-12H2,1-3H3,(H2,24,26,27,28)/t16-/m1/s1
InChIKeyXQOCHZAMFJBROM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
FormulaC22 H27 Cl N8 O
Name(2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8buq Chain H Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8buq Structure of DDB1 bound to Z11-engaged CDK12-cyclin K
Resolution3.2 Å
Binding residue
(original residue number in PDB)		N907 R928 R947
Binding residue
(residue number reindexed from 1)		N593 R614 R633
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:8buq, PDBe:8buq, PDBj:8buq
PDBsum8buq
PubMed37679459
UniProtQ16531|DDB1_HUMAN DNA damage-binding protein 1 (Gene Name=DDB1)

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