Structure of PDB 1n9g Chain A Binding Site BS01

Receptor Information
>1n9g Chain A (length=364) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITAQAVLYTQHGEPKDVLFTQSFEIDDDNLAPNEVIVKTLGSPINPSDI
NQIQGVYPSKPAKTTGFGTAEPAAPCGNEGLFEVIKVGSNVSSLEAGDWV
IPSHVNFGTWRTHALGNDDDFIKLPNPAQSKANGKPNGLTINQGATISVN
PLTAYLMLTHYVKLTPGKDWFIQNGGTSAVGKYASQIGKLLNFNSISVIR
DRPNLDEVVASLKELGATQVITEDQNNSKEFGPTIKEWIKQSGGEAKLAL
NCVGGKSSTGIARKLNNNGLMLTYGGMSFQPVTIPTSLYIFKNFTSAGFW
VTELLKNNKELKTSTLNQIIAWYEEGKLTDAKSIETLYDGTKPLHELYQD
GVANSKDGKQLITY
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1n9g Chain A Residue 2387 [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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PDB1n9g Candida tropicalis expresses two mitochondrial 2-enoyl thioester reductases that are able to form both homodimers and heterodimers.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		N172 T199 S200 A201 R222 R224 Y296 G297 M299 F321 W322
Binding residue
(residue number reindexed from 1)		N150 T177 S178 A179 R200 R202 Y274 G275 M277 F299 W300
Annotation score4
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:1n9g, PDBe:1n9g, PDBj:1n9g
PDBsum1n9g
PubMed12890667
UniProtQ8WZM4|ETR2_CANTR Enoyl-[acyl-carrier-protein] reductase 2, mitochondrial (Gene Name=ETR2)

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