Structure of PDB 1ey3 Chain D Binding Site BS01

Receptor Information
>1ey3 Chain D (length=258) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQYIITEKKGKNSSVGLIQLNRPKALNALCNGLIEELNQALETFEEDPAV
GAIVLTGGEKAFAAGADIKEMQNRTFQDCYSGKFLSHWDHITRIKKPVIA
AVNGYALGGGCELAMMCDIIYAGEKAQFGQPEILLGTIPGAGGTQRLTRA
VGKSLAMEMVLTGDRISAQDAKQAGLVSKIFPVETLVEEAIQCAEKIANN
SKIIVAMAKESVNAAFEMTLTEGNKLEKKLFYSTFATDDRREGMSAFVEK
RKANFKDH
Ligand information
Ligand IDDAK
InChIInChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1
InChIKeyWWUPGKDRUIPTRA-XITLLWRLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1
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)NCCSC(=O)\C=C\c4ccc(cc4)N(C)C)O
CACTVS 3.341CN(C)c1ccc(C=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1
ACDLabs 10.04O=C(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)\C=C\c4ccc(N(C)C)cc4
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)NCCSC(=O)C=Cc4ccc(cc4)N(C)C)O
FormulaC32 H47 N8 O17 P3 S
Name4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
ChEMBL
DrugBankDB04117
ZINCZINC000195757170
PDB chain1ey3 Chain D Residue 503 [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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PDB1ey3 Structural mechanism of enoyl-CoA hydratase: three atoms from a single water are added in either an E1cb stepwise or concerted fashion.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K56 L58 A60 A96 G97 A98 D99 I100 K101 L117 W120 P163 L167 G172
Binding residue
(residue number reindexed from 1)		K24 L26 A28 A64 G65 A66 D67 I68 K69 L85 W88 P131 L135 G140
Annotation score3
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) A66 M71 S81 L85 G109 E112 P131 E132 T137 P139 G140 K225 F235
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

View graph for
Molecular Function
External links
PDB RCSB:1ey3, PDBe:1ey3, PDBj:1ey3
PDBsum1ey3
PubMed11851409
UniProtP14604|ECHM_RAT Enoyl-CoA hydratase, mitochondrial (Gene Name=Echs1)

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