Structure of PDB 9c1q Chain A Binding Site BS01

Receptor Information

>9c1q Chain A (length=303) Species: 9606 (Homo sapiens)

FRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEA
SYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTED
HYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCAT
FNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEI
WDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADERMKSPFGSSFRT
FNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRL
YEV

Ligand information

• Ligand ID: A1ATT
• InChI: InChI=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
• InChIKey: QVUQOCXXKVUAIK-NRFANRHFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COCC#Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
  OpenEye OEToolkits 2.0.7: COCC#Cc1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl
  CACTVS 3.385: COCC#Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
  ACDLabs 12.01: O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(C#CCOC)c1c1ccc(Cl)cc1F
  CACTVS 3.385: COCC#Cc1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F
• Formula: C24 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
• PDB chain: 9c1q Chain A Residue 1401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9c1q Crystal structure of the WDR domain of human DCAF1 in complex with OICR-39512 compound
• Resolution: 1.8 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 score: 1

External links

• PDB: RCSB:9c1q, PDBe:9c1q, PDBj:9c1q
• PDBsum: 9c1q
• UniProt: Q9Y4B6|DCAF1_HUMAN DDB1- and CUL4-associated factor 1 (Gene Name=DCAF1)