Structure of PDB 4kuh Chain E Binding Site BS01

Receptor Information
>4kuh Chain E (length=280) Species: 632245 (Clostridium butyricum E4 str. BoNT E BL5262) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKVFVLGAGTMGAGIVQAFAAKGCEVIVRDIKEEFVDRGIATITKSLSK
LVAKEKITEADKEEILSRISGTTDMKLAADCDLVVEAAIENMKIKKEIFA
ELDGICKPETILASNTSSLSITEVASATKRADKVIGMHFFNPAPVMKLVE
VIRGAATSQETFDAVKEMSESIGKTPVEVAEAPGFVVNRILIPMINEATF
ILQEGVAKEEDIDAAMKLGANHPMGPLALGDLIGLDVCLAIMDVLYNETG
DTKYRASSLLRKYVRAGWLGRKTGKGFYDY
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 chain4kuh Chain E Residue 301 [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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PDB4kuh Crystal structure of (S)-3-hydroxybutylryl-CoA dehydrogenase form the n-butanol sysnthesizing bacterium, Clostridium butyricum
Resolution2.51 Å
Binding residue
(original residue number in PDB)		K50 S117 N141 N188 M224
Binding residue
(residue number reindexed from 1)		K50 S117 N141 N188 M224
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S117 H138 E150 N188
Catalytic site (residue number reindexed from 1) S117 H138 E150 N188
Enzyme Commision number 1.1.1.157: 3-hydroxybutyryl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008691 3-hydroxybutyryl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0070403 NAD+ binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009056 catabolic process
GO:0019605 butyrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kuh, PDBe:4kuh, PDBj:4kuh
PDBsum4kuh
PubMed
UniProtC4IEM5

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