Structure of PDB 7dll Chain B Binding Site BS01

Receptor Information
>7dll Chain B (length=274) Species: 5480 (Candida parapsilosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWA
VAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVRSKAYKCNISDPKSVE
ETISQQEKDFGTIDVFVANAGVPWTEGPEINVDNYDSWNKIINLDLNGVY
YCAHTVGKIFKKNGKGSLVITSSMSGTIVNVPQLQAAYNAAKAACTHLTK
SLAVEWAPFARVNCVSPGYIAVEKDMKAKWWQLTPLGREGLAQELVGAYL
YLASNASTYTTGANLAVDGGYTCP
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 chain7dll 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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PDB7dll Oligomeric interactions maintain active-site structure in a noncooperative enzyme family.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		G41 S43 G44 G45 I46 N66 S67 H68 N91 I92 N118 A119 L143 T170 S172 Y187 K191 G217
Binding residue
(residue number reindexed from 1)		G42 S44 G45 G46 I47 N67 S68 H69 N92 I93 N119 A120 L144 T171 S173 Y188 K192 G218
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004090 carbonyl reductase (NADPH) activity
GO:0016491 oxidoreductase activity
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:7dll, PDBe:7dll, PDBj:7dll
PDBsum7dll
PubMed35801308
UniProtG8BHG4

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