Structure of PDB 5jh2 Chain A Binding Site BS01

Receptor Information
>5jh2 Chain A (length=257) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARHFVLNTGAKIPSVGLGSWQSDPGVVGNAVYAAVKAGYRHIDCARVYGN
EKEIGLALKKLFEEGVVKREDMFITSKLWNDHHAPEDVPEALNDSLNDLQ
LEYLDLYLIHWPFFPATWGAMEKLYDAGKARAIGVSNFSSKKLGDLLAVA
RVPPAVDQVECHPGWQQTKLHSFCQSTGVHLTAYSPLGNVLKEPIIISIA
EKLGKTSAQVALRWNIQMGHSVLPKSTNEERIKQNLDVYDWSIPDDLLAK
FSEIKQA
Ligand information
Ligand IDA2P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyAEOBEOJCBAYXBA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-2'-5'-DIPHOSPHATE
ChEMBLCHEMBL1161861
DrugBankDB02098
ZINCZINC000004096223
PDB chain5jh2 Chain A Residue 401 [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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PDB5jh2 A comparative structural analysis reveals distinctive features of co-factor binding and substrate specificity in plant aldo-keto reductases.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		S203 P204 L205 G206 A235 K252 S253 T254 R258 N262
Binding residue
(residue number reindexed from 1)		S185 P186 L187 G188 A208 K225 S226 T227 R231 N235
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D44 Y49 K78 H111
Catalytic site (residue number reindexed from 1) D43 Y48 K77 H110
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:5jh2, PDBe:5jh2, PDBj:5jh2
PDBsum5jh2
PubMed27154221
UniProtA2T1W7

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