Structure of PDB 1mc5 Chain A Binding Site BS04

Receptor Information
>1mc5 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]
ANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYT
LSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECK
FCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTV
VADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLG
GVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQ
EVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEI
ATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLS
FDEINKAFELMHSGKSIRTVVKI
Ligand information
Ligand IDAHE
InChIInChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
InChIKeyPIUSLWSYOYFRFR-BQBZGAKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCO)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CSCO)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O
FormulaC11 H19 N3 O7 S
Name2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID;
S-HYDROXYMETHYL GLUTATHIONE
ChEMBL
DrugBankDB04153
ZINCZINC000003870218
PDB chain1mc5 Chain A Residue 404 [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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PDB1mc5 Human glutathione-dependent formaldehyde dehydrogenase. Structural changes associated with Ternary Complex formation
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T46 P56 E57 H66 Y92 R114 C173 V293
Binding residue
(residue number reindexed from 1)		T46 P56 E57 H66 Y92 R114 C173 V293
Annotation score4
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) C44 H45 T46 Y49 H66 E67 C96 C99 C102 C110 R114 C173 T177 R368
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:1mc5, PDBe:1mc5, PDBj:1mc5
PDBsum1mc5
PubMed12484756
UniProtP11766|ADHX_HUMAN Alcohol dehydrogenase class-3 (Gene Name=ADH5)

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