Structure of PDB 7zhw Chain B Binding Site BS02

Receptor Information
>7zhw Chain B (length=535) Species: 5661 (Leishmania donovani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQDAYVADVDGILDVLRAQVLERKPDDIFQFISKSALSLQKDRSCDRINC
KVKDEQKSRALTIIVFGASGDLAKKKTFPALFDLYCGGLLPPEVNIIGYA
RTKVDDVEKWKHETLMKYFSNLSERGCHAEDFLKHISYFCGAYDSVDDFK
RLDAVIREKENAFKGPEKGGNRLFYLALPPSVFASVCESIHKGAMPQEVG
GWVRVIIEKPFGRDTKSSAELSQALEPFFDESQLYRIDHYLGKEMVQNII
TTRFANRIFSAVWNASNIACVQITFKETIGTEGRGGYFDNIGIIRDVMQN
HLTQILALLAMEKPRSLDAECIRDEKVSVLKCIEPITKENCVLGQYTASA
DGSIPGYLEDVTVPEGSTCPTFAVMRLNINNDRWAGVPFILKAGKAVEQK
YVAIRIQFRDEVHPYGEATQRNELVIRAQPSEAMYVKITTKVPGLSGDLR
QTHQTELDLTYHTLPDAYESLINDALLGNSTNFVRKDELDVAWRIFTPLL
HQIDSGEIKPIPYQAGTRGPKEADEFIANNGFKHQ
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 chain7zhw Chain B Residue 602 [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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PDB7zhw Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		S80 G81 D82 L83 R112 T113 Y154 P190 P221
Binding residue
(residue number reindexed from 1)		S69 G70 D71 L72 R101 T102 Y143 P179 P210
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.49: glucose-6-phosphate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004345 glucose-6-phosphate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050661 NADP binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006098 pentose-phosphate shunt
GO:0009051 pentose-phosphate shunt, oxidative branch

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7zhw, PDBe:7zhw, PDBj:7zhw
PDBsum7zhw
PubMed36494598
UniProtA2CIL3

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