Structure of PDB 1dub Chain F Binding Site BS01
Receptor Information
>1dub Chain F (length=259) Species:
10116
(Rattus norvegicus) [
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NFQYIITEKKGKNSSVGLIQLNRPKALNALCNGLIEELNQALETFEEDPA
VGAIVLTGGEKAFAAGADIKEMQNRTFQDCYSGKFLSHWDHITRIKKPVI
AAVNGYALGGGCELAMMCDIIYAGEKAQFGQPEILLGTIPGAGGTQRLTR
AVGKSLAMEMVLTGDRISAQDAKQAGLVSKIFPVETLVEEAIQCAEKIAN
NSKIIVAMAKESVNAAFEMTLTEGNKLEKKLFYSTFATDDRREGMSAFVE
KRKANFKDH
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
1dub Chain E Residue 300 [
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Receptor-Ligand Complex Structure
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PDB
1dub
Crystal structure of enoyl-coenzyme A (CoA) hydratase at 2.5 angstroms resolution: a spiral fold defines the CoA-binding pocket.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
F263 F279
Binding residue
(residue number reindexed from 1)
F232 F248
Annotation score
3
Binding affinity
MOAD
: Ki=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB)
A98 M103 S113 L117 G141 E144 P163 E164 T169 P171 G172 K257 F267
Catalytic site (residue number reindexed from 1)
A67 M72 S82 L86 G110 E113 P132 E133 T138 P140 G141 K226 F236
Enzyme Commision number
4.2.1.17
: enoyl-CoA hydratase.
5.3.3.8
: Delta(3)-Delta(2)-enoyl-CoA isomerase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004165
delta(3)-delta(2)-enoyl-CoA isomerase activity
GO:0004300
enoyl-CoA hydratase activity
GO:0016829
lyase activity
GO:0016836
hydro-lyase activity
GO:0016853
isomerase activity
GO:0043956
3-hydroxypropionyl-CoA dehydratase activity
GO:0120092
crotonyl-CoA hydratase activity
Biological Process
GO:0006631
fatty acid metabolic process
GO:0006635
fatty acid beta-oxidation
Cellular Component
GO:0005739
mitochondrion
GO:0005759
mitochondrial matrix
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1dub
,
PDBe:1dub
,
PDBj:1dub
PDBsum
1dub
PubMed
8895557
UniProt
P14604
|ECHM_RAT Enoyl-CoA hydratase, mitochondrial (Gene Name=Echs1)
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