Structure of PDB 9br7 Chain D Binding Site BS01

Receptor Information
>9br7 Chain D (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIKPLEGVKILDLTRVLAGPFATMNLGDLGAEVIKVERPGAGDDTRTWGP
PFVGTESTYYLSVNRNKKSIAVNIKDPKGVKIIKELAAVCDVFVENYVPG
KLSAMGLGYEDIDEIAPHIIYCSITGYGQTGPISQRAGYDAVASAVSGLM
HITGPENGDPVRPGVAMTDLATGLYAYGAIMAGLIQKYKTGKGLFIDCNL
LSSQVACLSHIAANYLIGAAEAKRWGTAHGSIVPYQAFKTKDGYIVVGAG
NNQQFATVCKILDLPELIDNSKYKTNHLRVHNRKELIKILSERFEEELTS
KWLYLFEGSGVPYGPINNMKNVFAEPQVLHNGLVMEMEHPTVGKISVPGP
AVRYSKFKMSEARPPPLLGQHTTHILKEVLRYDDRAIGELLSAGVVDQHE
TH
Ligand information
Ligand IDA1ATL
InChIInChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyZEUXAIYYDDCIRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)Cl
CACTVS 3.385CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O
ACDLabs 12.01O=C(O)c1c(Cl)nc(CCCC)n1Cc1ccc(cc1)c1ccccc1c1nnn[NH]1
FormulaC22 H21 Cl N6 O2
Namelosartan carboxylic acid;
2-butyl-4-chloro-1-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid;
EXP3174;
E-3174
ChEMBL
DrugBank
ZINC
PDB chain9br7 Chain C Residue 501 [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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PDB9br7 Characterization, Structure, and Inhibition of the Human Succinyl-CoA:glutarate-CoA Transferase, a Putative Genetic Modifier of Glutaric Aciduria Type 1.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		H246 I268 Y271
Binding residue
(residue number reindexed from 1)		H210 I232 Y235
Annotation score1
External links
PDB RCSB:9br7, PDBe:9br7, PDBj:9br7
PDBsum9br7
PubMed38915184
UniProtQ9HAC7|SUCHY_HUMAN Succinate--hydroxymethylglutarate CoA-transferase (Gene Name=SUGCT)

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