Structure of PDB 8gv3 Chain A Binding Site BS04

Receptor Information
>8gv3 Chain A (length=373) 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
DEINKAFELMHSGKSIRTVVKIE
Ligand information
Ligand IDWKZ
InChIInChI=1S/C27H25N5O3S/c1-18-16-20(26(28)34)4-9-23(18)32-22(8-11-25(33)31-14-15-36-27(31)35)7-10-24(32)19-2-5-21(6-3-19)30-13-12-29-17-30/h2-7,9-10,12-13,16-17H,8,11,14-15H2,1H3,(H2,28,34)
InChIKeyRXCKIKOJUHFVSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1n2c(CCC(=O)N3CCSC3=O)ccc2c4ccc(cc4)n5ccnc5)C(N)=O
ACDLabs 12.01O=C1SCCN1C(=O)CCc1ccc(c2ccc(cc2)n2ccnc2)n1c1ccc(cc1C)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)N5CCSC5=O)C(=O)N
FormulaC27 H25 N5 O3 S
Name(4P)-4-{2-[4-(1H-imidazol-1-yl)phenyl]-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]-1H-pyrrol-1-yl}-3-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain8gv3 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gv3 The cryo-EM structure of GSNOR with NYY001
Resolution3.05 Å
Binding residue
(original residue number in PDB)		T46 Y92 I93 P94 L109 C110 M140 C173
Binding residue
(residue number reindexed from 1)		T45 Y91 I92 P93 L108 C109 M139 C172
Annotation score1
Enzymatic activity
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:8gv3, PDBe:8gv3, PDBj:8gv3
PDBsum8gv3
PubMed
UniProtP11766|ADHX_HUMAN Alcohol dehydrogenase class-3 (Gene Name=ADH5)

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