Structure of PDB 3v0t Chain A Binding Site BS01

Receptor Information
>3v0t Chain A (length=287) Species: 4060 (Rauvolfia serpentina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPRVKLGTQGLEVSKLGFGCMGLSPEEQGIAVIKEAFNCGITFFDTSDIY
GENGSNEELLGKALKQLPREKIQVGTKFGIHEIGFSGVKAKGTPDYVRSC
CEASLKRLDVDYIDLFYIHRIDTTVPIEITMGELKKLVEEGKIKYVGLSE
ASPDTIRRAHAVHPVTALQIEYSLWTRDIEDEIVPLCRQLGIGIVPYSPI
GRGLFWGKAIKEYYRIEALSQKHGCTPVQLALAWVLHQGEDVVPIPGTTK
IKNLHNNVGALKVKLTKEDLKEISDAVPWKFANTPPL
Ligand information
Ligand IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[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)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain3v0t Chain A Residue 338 [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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PDB3v0t Crystal structure of perakine reductase, founding member of a novel aldo-keto reductase (AKR) subfamily that undergoes unique conformational changes during NADPH binding.
Resolution2.333 Å
Binding residue
(original residue number in PDB)		S205 P206 I207 G208 L211 P278 G279 T280 T281 K282 N285 N288 N289
Binding residue
(residue number reindexed from 1)		S198 P199 I200 G201 L204 P246 G247 T248 T249 K250 N253 N256 N257
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D52 Y57 G94 H126
Catalytic site (residue number reindexed from 1) D45 Y50 G87 H119
Enzyme Commision number 1.1.1.317: perakine reductase.
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009820 alkaloid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3v0t, PDBe:3v0t, PDBj:3v0t
PDBsum3v0t
PubMed22334702
UniProtQ3L181|PERR_RAUSE Perakine reductase (Gene Name=PR)

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