Structure of PDB 8f8e Chain B Binding Site BS01

Receptor Information
>8f8e Chain B (length=300) 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
IWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQKSPFGSSFRTFNAT
DYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVG
Ligand information
Ligand IDXJI
InChIInChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
InChIKeyIPDMIUDPUBUHSU-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F
CACTVS 3.385NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
CACTVS 3.385NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
FormulaC19 H14 Cl2 F2 N4 O2
Name(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8f8e 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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PDB8f8e Crystal structure of the WDR domain of human DCAF1 in complex with OICR-8268 compound
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H1140 Y1181 R1225 C1227 R1298 V1300 A1311 F1330 F1355 D1356 L1357
Binding residue
(residue number reindexed from 1)		H62 Y103 R147 C149 R220 V222 A233 F240 F265 D266 L267
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:8f8e, PDBe:8f8e, PDBj:8f8e
PDBsum8f8e
PubMed
UniProtQ9Y4B6|DCAF1_HUMAN DDB1- and CUL4-associated factor 1 (Gene Name=DCAF1)

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