Structure of PDB 2vig Chain D Binding Site BS01

Receptor Information
>2vig Chain D (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMD
VPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSK
EQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTK
AWITNAWEASAAVVFASTDKSISAFLVPMPTPGLTLGKKEDKLGIRGSST
ANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALD
CAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNK
KPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARIT
EIYEGTSEIQRLVIAGHLLRSYRSA
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2vig Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vig Crystal Structure of Human Short-Chain Acyl Coa Dehydrogenase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R297 F300 L307 Q365 I366 G369
Binding residue
(residue number reindexed from 1)		R259 F262 L269 Q327 I328 G331
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L154 S155 G271 E392 G404
Catalytic site (residue number reindexed from 1) L121 S122 G233 E354 G366
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:2vig, PDBe:2vig, PDBj:2vig
PDBsum2vig
PubMed
UniProtP16219|ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADS)

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