Structure of PDB 5aq1 Chain A Binding Site BS02

Receptor Information
>5aq1 Chain A (length=484) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PELRSRALTIVVLGASGDLAKKKTFPALFQLYCNGMLPRDVNILGYARST
MEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLN
ERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWV
RLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTR
FANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLT
QILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGS
TPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLD
IRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTE
LDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLH
AIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTT
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 chain5aq1 Chain A Residue 551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aq1 The Structure of a Trypanosoma Cruzi Glucose-6-Phosphate Dehydrogenase Reveals Differences from the Mammalian Enzyme.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		S77 G78 D79 L80 R109 S110 Y151 A185 L186 P187 V190 E216 K217
Binding residue
(residue number reindexed from 1)		S16 G17 D18 L19 R48 S49 Y90 A124 L125 P126 V129 E155 K156
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D246 H247 H309
Catalytic site (residue number reindexed from 1) D185 H186 H248
Enzyme Commision number 1.1.1.49: glucose-6-phosphate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004345 glucose-6-phosphate dehydrogenase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050661 NADP binding
Biological Process
GO:0006006 glucose metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5aq1, PDBe:5aq1, PDBj:5aq1
PDBsum5aq1
PubMed27391210
UniProtQ4E0B2

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