Structure of PDB 9bhs Chain B Binding Site BS01

Receptor Information
>9bhs Chain B (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEE
ASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTE
DHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCA
TFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTE
IWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQAMKSPFGSSFRTFN
ATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDTVCRLYEVG
Ligand information
Ligand IDA1APJ
InChIInChI=1S/C24H19Cl2F2N5O2/c1-33-11-13(9-31-33)23-22(15-4-3-14(25)7-19(15)28)16(10-30-23)24(35)32-20(8-21(29)34)12-2-5-18(27)17(26)6-12/h2-7,9-11,20,30H,8H2,1H3,(H2,29,34)(H,32,35)/t20-/m0/s1
InChIKeySESGVGCDODCKGG-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2c(c(c[nH]2)C(=O)N[C@@H](CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl
CACTVS 3.385Cn1cc(cn1)c2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F
ACDLabs 12.01Cn1cc(cn1)c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2c(c(c[nH]2)C(=O)NC(CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl
CACTVS 3.385Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F
FormulaC24 H19 Cl2 F2 N5 O2
Name(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9bhs Chain B Residue 1401 [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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PDB9bhs Crystal structure of the WDR domain of human DCAF1 in complex with OICR-9939 compound
Resolution1.43 Å
Binding residue
(original residue number in PDB)		T1139 H1140 Y1181 R1225 C1227 R1298 V1299 A1311 P1329 F1330 F1355 D1356 L1357
Binding residue
(residue number reindexed from 1)		T61 H62 Y103 R147 C149 R220 V221 A233 P241 F242 F267 D268 L269
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Biological Process
GO:0016567 protein ubiquitination

View graph for
Biological Process
External links
PDB RCSB:9bhs, PDBe:9bhs, PDBj:9bhs
PDBsum9bhs
PubMed
UniProtQ9Y4B6|DCAF1_HUMAN DDB1- and CUL4-associated factor 1 (Gene Name=DCAF1)

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