Structure of PDB 2vig Chain F Binding Site BS03

Receptor Information
>2vig Chain F (length=374) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMD
VPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSK
EQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTK
AWITNAWEASAAVVFASTDSISAFLVPMPTPGLTLGKKEDKLGIRGSSTA
NLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDC
AVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKK
PFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITE
IYEGTSEIQRLVIAGHLLRSYRSA
Ligand information
Ligand IDCOS
InChIInChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyREVPHPVBPSIEKM-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSS)O
ACDLabs 10.04O=C(NCCSS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSS
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSS
FormulaC21 H36 N7 O16 P3 S2
NameCOENZYME A PERSULFIDE
ChEMBL
DrugBankDB04036
ZINCZINC000085432299
PDB chain2vig Chain F Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2vig Crystal Structure of Human Short-Chain Acyl Coa Dehydrogenase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S161 L268 E392 G393
Binding residue
(residue number reindexed from 1)		S128 L229 E353 G354
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 G232 E353 G365
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]