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Structure of PDB 9c1q Chain A Binding Site BS01

Receptor Information
>9c1q Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEA
SYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTED
HYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCAT
FNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEI
WDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADERMKSPFGSSFRT
FNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRL
YEV
Ligand information
Ligand IDA1ATT
InChIInChI=1S/C24H19Cl2F2N3O3/c1-34-8-2-3-20-23(15-6-5-14(25)10-19(15)28)16(12-30-20)24(33)31-21(11-22(29)32)13-4-7-18(27)17(26)9-13/h4-7,9-10,12,21,30H,8,11H2,1H3,(H2,29,32)(H,31,33)/t21-/m0/s1
InChIKeyQVUQOCXXKVUAIK-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCC#Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
OpenEye OEToolkits 2.0.7COCC#Cc1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
CACTVS 3.385COCC#Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
ACDLabs 12.01O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(C#CCOC)c1c1ccc(Cl)cc1F
CACTVS 3.385COCC#Cc1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
FormulaC24 H19 Cl2 F2 N3 O3
Name(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9c1q Chain A 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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PDB9c1q Crystal structure of the WDR domain of human DCAF1 in complex with OICR-39512 compound
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T1139 H1140 R1225 C1227 R1298 V1299 A1311 L1313 P1329 F1330 F1355 D1356 L1357
Binding residue
(residue number reindexed from 1)		T60 H61 R146 C148 R219 V220 A232 L234 P243 F244 F269 D270 L271
Annotation score1
External links
PDB RCSB:9c1q, PDBe:9c1q, PDBj:9c1q
PDBsum9c1q
PubMed
UniProtQ9Y4B6|DCAF1_HUMAN DDB1- and CUL4-associated factor 1 (Gene Name=DCAF1)

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