Structure of PDB 3qj5 Chain A Binding Site BS04

Receptor Information
>3qj5 Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTL
SGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKF
CLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVV
ADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGG
VGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQE
VLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIA
TRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSF
DEINKAFELMHSGKSIRTVVKI
Ligand information
Ligand ID022
InChIInChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
InChIKeyYVPGZQLRPAGKLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
OpenEye OEToolkits 1.7.0Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
CACTVS 3.370Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
FormulaC24 H22 N4 O3
Name3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid;
N6022
ChEMBLCHEMBL1738699
DrugBankDB12206
ZINCZINC000066156654
PDB chain3qj5 Chain A Residue 374 [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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PDB3qj5 Discovery of s-nitrosoglutathione reductase inhibitors: potential agents for the treatment of asthma and other inflammatory diseases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C44 T46 H66 Y92 I93 Q111 Q117 C173
Binding residue
(residue number reindexed from 1)		C43 T45 H65 Y91 I92 Q110 Q116 C172
Annotation score1
Binding affinityBindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) C44 H45 T46 Y49 H66 E67 C96 C99 C102 C110 R114 C173 T177 R368
Catalytic site (residue number reindexed from 1) C43 H44 T45 Y48 H65 E66 C95 C98 C101 C109 R113 C172 T176 R367
Enzyme Commision number 1.1.1.-
1.1.1.1: alcohol dehydrogenase.
1.1.1.284: S-(hydroxymethyl)glutathione dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0005504 fatty acid binding
GO:0008270 zinc ion binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0018467 formaldehyde dehydrogenase (NAD+) activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051903 S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity
GO:0080007 S-nitrosoglutathione reductase (NADH) activity
GO:0106321 S-(hydroxymethyl)glutathione dehydrogenase (NADP+) activity
GO:0106322 S-(hydroxymethyl)glutathione dehydrogenase (NAD+) activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0003016 respiratory system process
GO:0006629 lipid metabolic process
GO:0010430 fatty acid omega-oxidation
GO:0032496 response to lipopolysaccharide
GO:0044281 small molecule metabolic process
GO:0045777 positive regulation of blood pressure
GO:0046294 formaldehyde catabolic process
GO:0051409 response to nitrosative stress
GO:0051775 response to redox state
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qj5, PDBe:3qj5, PDBj:3qj5
PDBsum3qj5
PubMed24900320
UniProtP11766|ADHX_HUMAN Alcohol dehydrogenase class-3 (Gene Name=ADH5)

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