Structure of PDB 4was Chain B Binding Site BS01

Receptor Information
>4was Chain B (length=364) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITAQAVLYTQHGEPKDVLFTQSFEIDDDNLAPNEVIVKTLGSPVNPSDI
NQIQGVYPSKPAKTTGFGTTEPAAPCGNEGLFEVIKVGSNVSSLEAGDWV
IPSHVNFGTWRTHALGNDDDFIKLPNPAQSKANGKPNGLTINQGATISVN
PLTAYLMLTHYVKLTPGKDWFIQNGGTSAVGKYASQIGKLLNFNSISVIR
DRPNLDEVVASLKELGATQVITEDQNNSREFGPTIKEWIKQSGGEAKLAL
NCVGGKSSTGIARKLNNNGLMLTYGGMSFQPVTIPTSLYIFKNFTSAGFW
VTELLKNNKELKTSTLNQIIAWYEEGKLTDAKSIETLYDGTKPLHELYQD
GVANSKDGKQLITY
Ligand information
Ligand IDCOO
InChIInChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1
InChIKeyKFWWCMJSYSSPSK-XBTRWLRFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC=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
CACTVS 3.341CC=CC(=O)SCCNC(=O)CCNC(=O)C(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
CACTVS 3.341CC=CC(=O)SCCNC(=O)CCNC(=O)C(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
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/C
OpenEye OEToolkits 1.5.0CC=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
FormulaC25 H40 N7 O17 P3 S
NameCROTONYL COENZYME A
ChEMBL
DrugBank
ZINC
PDB chain4was Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4was The use of ene adducts to study and engineer enoyl-thioester reductases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P307 T308 S309
Binding residue
(residue number reindexed from 1)		P285 T286 S287
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y79
Catalytic site (residue number reindexed from 1) Y57
Enzyme Commision number 1.3.1.104: enoyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0019166 trans-2-enoyl-CoA reductase (NADPH) activity
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4was, PDBe:4was, PDBj:4was
PDBsum4was
PubMed25867044
UniProtQ8WZM3|ETR1_CANTR Enoyl-[acyl-carrier-protein] reductase 1, mitochondrial (Gene Name=ETR1)

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