Structure of PDB 8bul Chain D Binding Site BS01

Receptor Information
>8bul Chain D (length=827) 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
ETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIQKLHIR
TVPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSS
SVSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYA
LSLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAE
KEVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALY
LKTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDD
NFLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLV
MQNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIK
SVGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQ
YDDGSGMKREATADDLIKVVEELTRIH
Ligand information
Ligand IDRSU
InChIInChI=1S/C21H30N6O/c1-4-17(13-28)24-21-25-19(18-20(26-21)27(14-23-18)15(2)3)22-12-8-11-16-9-6-5-7-10-16/h5-7,9-10,14-15,17,28H,4,8,11-13H2,1-3H3,(H2,22,24,25,26)/t17-/m1/s1
InChIKeyHXKIFNLNVMCGAG-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3ccccc3
CACTVS 3.385CC[CH](CO)Nc1nc(NCCCc2ccccc2)c3ncn(C(C)C)c3n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3ccccc3
FormulaC21 H30 N6 O
Name(2~{R})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8bul Chain E 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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PDB8bul Structure of DDB1 bound to DS11-engaged CDK12-cyclin K
Resolution3.4 Å
Binding residue
(original residue number in PDB)		N907 R928
Binding residue
(residue number reindexed from 1)		N594 R615
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:8bul, PDBe:8bul, PDBj:8bul
PDBsum8bul
PubMed37679459
UniProtQ16531|DDB1_HUMAN DNA damage-binding protein 1 (Gene Name=DDB1)

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