Structure of PDB 1buc Chain B Binding Site BS01

Receptor Information
>1buc Chain B (length=383) Species: 907 (Megasphaera elsdenii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFNLTDIQQDFLKLAHDFGEKKLAPTVTERDHKGIYDKELIDELLSLGI
TGAYFEEKYGGSGDDGGDVLSYILAVEELAKYDAGVAITLSATVSLCANP
IWQFGTEAQKEKFLVPLVEGTKLGAFGLTEPNAGTDASGQQTIATKNDDG
TYTLNGSKIFITNGGAADIYIVFAMTDKSKGNHGITAFILEDGTPGFTYG
KKEDKMGIHTSQTMELVFQDVKVPAENMLGEEGKGFKIAMMTLDGGRIGV
AAQALGIAEAALADAVEYSKQRVQFGKPLCKFQSISFKLADMKMQIEAAR
NLVYKAACKKQEGKPFTVDAAIAKRVASDVAMRVTTEAVQIFGGYGYSEE
YPVARHMRDAKITQIYEGTNEVQLMVTGGALLR
Ligand information
Ligand IDCAA
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
CACTVS 3.341CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC25 H40 N7 O18 P3 S
NameACETOACETYL-COENZYME A
ChEMBL
DrugBankDB03059
ZINCZINC000096014521
PDB chain1buc Chain B Residue 384 [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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PDB1buc Three-dimensional structure of butyryl-CoA dehydrogenase from Megasphaera elsdenii.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L96 F126 T135 N182 H183 F236 M240 M241 L243 Y366 E367 G368
Binding residue
(residue number reindexed from 1)		L96 F126 T135 N182 H183 F236 M240 M241 L243 Y366 E367 G368
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L128 T129 G246 E367 G379
Catalytic site (residue number reindexed from 1) L128 T129 G246 E367 G379
Enzyme Commision number 1.3.8.1: short-chain acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1buc, PDBe:1buc, PDBj:1buc
PDBsum1buc
PubMed7857927
UniProtQ06319|ACDS_MEGEL Acyl-CoA dehydrogenase, short-chain specific

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