Structure of PDB 5lbx Chain B Binding Site BS01

Receptor Information
>5lbx Chain B (length=365) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMITAQAVLYTQHGEPKDVLFTQSFEIDDDNLAPNEVIVKTLGSPVNPSD
INQIQGVYPSKPAKTTGFGTTEPAAPCGNEGLFEVIKVGSNVSSLEAGDW
VIPSHVNFGTWRTHALGNDDDFIKLPNPAQSKANGKPNGLTINQGATISV
NPLVAYLMLTHYVKLTPGKDWFIQNGGTSAVGKYASQIGKLLNFNSISVI
RDRPNLDEVVASLKELGATQVITEDQNNSREFGPTIKEWIKQSGGEAKLA
LNCVGGKSSTGIARKLNNNGLMLTYGGMSFQPVTIPTSLYIFKNFTSAGF
WVTELLKNNKELKTSTLNQIIAWYEEGKLTDAKSIETLYDGTKPLHELYQ
DGVANSKDGKQLITY
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 chain5lbx Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lbx A conserved threonine prevents self-intoxication of enoyl-thioester reductases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T308 S309
Binding residue
(residue number reindexed from 1)		T287 S288
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y79
Catalytic site (residue number reindexed from 1) Y58
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:5lbx, PDBe:5lbx, PDBj:5lbx
PDBsum5lbx
PubMed28504678
UniProtQ8WZM3|ETR1_CANTR Enoyl-[acyl-carrier-protein] reductase 1, mitochondrial (Gene Name=ETR1)

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