Structure of PDB 7y0b Chain A Binding Site BS03

Receptor Information
>7y0b Chain A (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGL
GLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPI
LKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSW
VLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKK
EDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIAS
QALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLL
TWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMP
AERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS
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)		M370 T374 E375
Binding residue
(residue number reindexed from 1)		M343 T347 E348
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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