Structure of PDB 7y0b Chain B Binding Site BS03

Receptor Information
>7y0b Chain B (length=383) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLG
LLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPIL
KFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWV
LNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKE
DKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQ
ALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLT
WRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPA
ERHYRDARITEIYEGTSEIQRLVIAGHLLRSYR
Ligand information
Ligand ID7R3
InChIInChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
InChIKeyOBWASQILIWPZMG-QZMOQZSNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O)OC4CCOC4
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2cc(ccc2Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CCOC4
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2
FormulaC23 H27 Cl O7
Name(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
Empagliflozin
ChEMBLCHEMBL2107830
DrugBankDB09038
ZINCZINC000036520252
PDB chain7y0b Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7y0b Crystal structure of human short-chain acyl-coA dehydrogenase
Resolution2.076 Å
Binding residue
(original residue number in PDB)		P157 A184 W185 K226 E228 D229 N240
Binding residue
(residue number reindexed from 1)		P129 A156 W157 K198 E200 D201 N212
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.8.1: short-chain acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016937 short-chain fatty acyl-CoA dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0046359 butyrate catabolic process
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005813 centrosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7y0b, PDBe:7y0b, PDBj:7y0b
PDBsum7y0b
PubMed
UniProtP16219|ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADS)

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