Structure of PDB 8buo Chain D Binding Site BS01

Receptor Information
>8buo 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 IDRLC
InChIInChI=1S/C24H28FN7O/c1-4-17(13-33)29-24-30-22(21-23(31-24)32(14-28-21)15(2)3)27-12-16-8-9-18(19(25)11-16)20-7-5-6-10-26-20/h5-11,14-15,17,33H,4,12-13H2,1-3H3,(H2,27,29,30,31)/t17-/m1/s1
InChIKeyDZJLJYVQLLFULK-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
FormulaC24 H28 F N7 O
Name(2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8buo 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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PDB8buo Structure of DDB1 bound to DS17-engaged CDK12-cyclin K
Resolution3.58 Å
Binding residue
(original residue number in PDB)		N907 I909 R928 R947
Binding residue
(residue number reindexed from 1)		N594 I596 R615 R634
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:8buo, PDBe:8buo, PDBj:8buo
PDBsum8buo
PubMed37679459
UniProtQ16531|DDB1_HUMAN DNA damage-binding protein 1 (Gene Name=DDB1)

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