Structure of PDB 8bua Chain A Binding Site BS01

Receptor Information
>8bua Chain A (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
ETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGQKLHIRT
VPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSSS
VSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYAL
SLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAEK
EVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALYL
KTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDDN
FLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLVM
QNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIKS
VGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQY
DDGSGMKREATADDLIKVVEELTRIH
Ligand information
Ligand IDRVH
InChIInChI=1S/C18H16N4O2/c1-11(22-10-12-6-2-3-7-13(12)17(22)24)16(23)21-18-19-14-8-4-5-9-15(14)20-18/h2-9,11H,10H2,1H3,(H2,19,20,21,23)/t11-/m1/s1
InChIKeyPWSSISUOJZBZFT-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N1Cc2ccccc2C1=O)C(=O)Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 3.1.0.0CC(C(=O)Nc1[nH]c2ccccc2n1)N3Cc4ccccc4C3=O
CACTVS 3.385C[C@@H](N1Cc2ccccc2C1=O)C(=O)Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 3.1.0.0C[C@H](C(=O)Nc1[nH]c2ccccc2n1)N3Cc4ccccc4C3=O
FormulaC18 H16 N4 O2
Name(2~{R})-~{N}-(1~{H}-benzimidazol-2-yl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000036579810
PDB chain8bua Chain B 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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PDB8bua Structure of DDB1 bound to DS06-engaged CDK12-cyclin K
Resolution3.193 Å
Binding residue
(original residue number in PDB)		R928 R947
Binding residue
(residue number reindexed from 1)		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
View graph for
Cellular Component
External links
PDB RCSB:8bua, PDBe:8bua, PDBj:8bua
PDBsum8bua
PubMed37679459
UniProtQ16531|DDB1_HUMAN DNA damage-binding protein 1 (Gene Name=DDB1)

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