Structure of PDB 9bhr Chain B Binding Site BS01

Receptor Information
>9bhr Chain B (length=299) 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
IWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQARMKSPFGSSFRTF
NATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSNMDTVCRLYEVG
Ligand information
Ligand IDA1API
InChIInChI=1S/C26H24Cl2F2N4O4/c1-38-9-8-32-24(36)7-6-21-25(16-4-3-15(27)11-20(16)30)17(13-33-21)26(37)34-22(12-23(31)35)14-2-5-19(29)18(28)10-14/h2-7,10-11,13,22,33H,8-9,12H2,1H3,(H2,31,35)(H,32,36)(H,34,37)/b7-6+/t22-/m0/s1
InChIKeyGUWRELPYWXMMMM-WMWRJIBUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
CACTVS 3.385COCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
OpenEye OEToolkits 2.0.7COCCNC(=O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
OpenEye OEToolkits 2.0.7COCCNC(=O)/C=C/c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
ACDLabs 12.01O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC)c1c1ccc(Cl)cc1F
FormulaC26 H24 Cl2 F2 N4 O4
Name(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9bhr Chain B Residue 2000 [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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PDB9bhr Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound
Resolution1.62 Å
Binding residue
(original residue number in PDB)		T1139 H1140 Y1181 R1225 C1227 R1298 V1299 A1311 L1313 M1326 P1329 F1330 F1355 D1356 L1357
Binding residue
(residue number reindexed from 1)		T61 H62 Y103 R147 C149 R220 V221 A233 L235 M239 P242 F243 F268 D269 L270
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:9bhr, PDBe:9bhr, PDBj:9bhr
PDBsum9bhr
PubMed
UniProtQ9Y4B6|DCAF1_HUMAN DDB1- and CUL4-associated factor 1 (Gene Name=DCAF1)

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