Structure of PDB 8but Chain A Binding Site BS01

Receptor Information
>8but 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 IDRQ5
InChIInChI=1S/C21H30N6O3/c1-4-16(12-29)24-21-25-19(18-20(26-21)27(13-23-18)14(2)3)22-11-15-5-7-17(8-6-15)30-10-9-28/h5-8,13-14,16,28-29H,4,9-12H2,1-3H3,(H2,22,24,25,26)/t16-/m1/s1
InChIKeyAFLLXNOWMGJTAA-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO
FormulaC21 H30 N6 O3
Name2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8but 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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PDB8but Structure of DDB1 bound to DS22-engaged CDK12-cyclin K
Resolution3.25 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:8but, PDBe:8but, PDBj:8but
PDBsum8but
PubMed37679459
UniProtQ16531|DDB1_HUMAN DNA damage-binding protein 1 (Gene Name=DDB1)

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