Structure of PDB 7vyq Chain B Binding Site BS01

Receptor Information
>7vyq Chain B (length=280) Species: 5480 (Candida parapsilosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWA
VAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVE
ETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVY
YCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAK
SLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQE
LVGGYLYLASNASTFTTGSDVVIDGGYTCP
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 chain7vyq Chain B Residue 301 [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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PDB7vyq Oligomeric interactions maintain active-site structure in a noncooperative enzyme family.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		G41 S43 G44 G45 I46 N66 S67 H68 I92 N118 A119 G120 V143 S172 Y187 K191 P216 G217 I219 T221 I223 T224
Binding residue
(residue number reindexed from 1)		G42 S44 G45 G46 I47 N67 S68 H69 I93 N119 A120 G121 V144 S173 Y188 K192 P217 G218 I220 T222 I224 T225
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003674 molecular_function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7vyq, PDBe:7vyq, PDBj:7vyq
PDBsum7vyq
PubMed35801308
UniProtG8BHG6

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