Structure of PDB 7toc Chain A Binding Site BS01

Receptor Information
>7toc Chain A (length=359) Species: 498019 (Candidozyma auris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVSAAPLATRGLKTINFGGTEEVVHERADWPREKLLEYFKNDTMALIGYG
SQGYGQGLNLRDNGLNVIIGVRKNGASWKAAIEDGWVPGENLFDVKEAIT
KGTIIMNLLSDAAQSETWPDLKPLITEGKTLYFSHGFSPVFKDLTKVEPP
SNVDVILAAPKGSGRTVRSLFLEGRGINSSYAVWNDVTGKAEEKAIAMAV
AIGSGYVYQTTFEREVNSDLYGERGCLMGGIHGMFLAQYEVLRENGHTPS
EAFNETVEEATQSLYPLIGKYGMDYMYDACSTTARRGALDWYPRFKDALK
PVFVELYESVKNGTETQRSLDFNGAPDYRERLEEELETIRNMEIWKVGKE
VRKLRPENQ
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7toc Chain A Residue 501 [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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PDB7toc Crystal Structure of the Mitochondrial Ketol-acid Reductoisomerase IlvC from Candida auris
Resolution2.43 Å
Binding residue
(original residue number in PDB)		G89 G91 S92 Q93 R113 S118 L149 L150 S151 D152 A154 E157 H176 G203 S204 Y369 R370
Binding residue
(residue number reindexed from 1)		G48 G50 S51 Q52 R72 S77 L108 L109 S110 D111 A113 E116 H135 G162 S163 Y328 R329
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine 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:7toc, PDBe:7toc, PDBj:7toc
PDBsum7toc
PubMed
UniProtA0A2H0ZMH9

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