Structure of PDB 4kuh Chain F Binding Site BS01
Receptor Information
>4kuh Chain F (length=280) Species:
632245
(Clostridium butyricum E4 str. BoNT E BL5262) [
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MKKVFVLGAGTMGAGIVQAFAAKGCEVIVRDIKEEFVDRGIATITKSLSK
LVAKEKITEADKEEILSRISGTTDMKLAADCDLVVEAAIENMKIKKEIFA
ELDGICKPETILASNTSSLSITEVASATKRADKVIGMHFFNPAPVMKLVE
VIRGAATSQETFDAVKEMSESIGKTPVEVAEAPGFVVNRILIPMINEATF
ILQEGVAKEEDIDAAMKLGANHPMGPLALGDLIGLDVCLAIMDVLYNETG
DTKYRASSLLRKYVRAGWLGRKTGKGFYDY
Ligand information
Ligand ID
CAA
InChI
InChI=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
InChIKey
OJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(=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 3.341
CC(=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 1.5.0
CC(=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 1.5.0
CC(=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 10.04
O=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
Formula
C25 H40 N7 O18 P3 S
Name
ACETOACETYL-COENZYME A
ChEMBL
DrugBank
DB03059
ZINC
ZINC000096014521
PDB chain
4kuh Chain F Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
4kuh
Crystal structure of (S)-3-hydroxybutylryl-CoA dehydrogenase form the n-butanol sysnthesizing bacterium, Clostridium butyricum
Resolution
2.51 Å
Binding residue
(original residue number in PDB)
K50 K56 S117 H138 F140 N141 P223 M224 I233
Binding residue
(residue number reindexed from 1)
K50 K56 S117 H138 F140 N141 P223 M224 I233
Annotation score
4
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
PDBsum
4kuh
PubMed
UniProt
C4IEM5
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