Structure of PDB 8c9h Chain C Binding Site BS01

Receptor Information
>8c9h Chain C (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEILQRKMVREFLAEFMSTYVMMVFGLGSVAHMVLNKKYGSYLGVNLGFG
FGVTMGVHVAGRISGAHMNAAVTFANCALGRVPWRKFPVYVLGQFLGSFL
AAATIYSLFYTAILHFSGGQLMVTGPVATAGIFATYLPDHMTLWRGFLNE
AWLTGMLQLCLFAITDQENNPALPGTEALVIGILVVIIGVSLGMNTGYAI
NPSRDLPPRIFTFIAGWGKQVFSNGENWWWVPVVAPLLGAYLGGIIYLVF
IGS
Ligand information
Ligand IDT60
InChIInChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26)
InChIKeyKQUKHINHCUELQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1
OpenEye OEToolkits 2.0.7CCOC(=O)c1ccc(cc1)NC(=O)NCc2ccc(cc2)n3cccn3
FormulaC20 H20 N4 O3
Nameethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate;
ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate
ChEMBL
DrugBank
ZINC
PDB chain8c9h Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8c9h AQP7_inhibitor
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F74 A91 H92 N101 L182 F187 I206
Binding residue
(residue number reindexed from 1)		F49 A66 H67 N76 L157 F162 I181
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015204 urea transmembrane transporter activity
GO:0015250 water channel activity
GO:0015254 glycerol channel activity
GO:0015267 channel activity
Biological Process
GO:0006833 water transport
GO:0015791 polyol transmembrane transport
GO:0015793 glycerol transmembrane transport
GO:0055085 transmembrane transport
GO:0071918 urea transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005886 plasma membrane
GO:0005911 cell-cell junction
GO:0005938 cell cortex
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0031410 cytoplasmic vesicle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8c9h, PDBe:8c9h, PDBj:8c9h
PDBsum8c9h
PubMed38319972
UniProtO14520|AQP7_HUMAN Aquaporin-7 (Gene Name=AQP7)

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