Structure of PDB 3ai2 Chain A Binding Site BS01

Receptor Information
>3ai2 Chain A (length=263) Species: 38308 (Gluconobacter frateurii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDMGISGKVAVITGSSSGIGLAIAEGFAKEGAHIVLVARQVDRLHEAARS
LKEKFGVRVLEVAVDVATPEGVDAVVESVRSSFGGADILVNNAGTGSNET
IMEAADEKWQFYWELHVMAAVRLARGLVPGMRARGGGAIIHNASICAVQP
LWYEPIYNVTKAALMMFSKTLATEVIKDNIRVNCINPGLILTPDWIKTAK
ELTKDNGGDWKGYLQSVADEHAPIKRFASPEELANFFVFLCSERATYSVG
SAYFVDGGMLKTL
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 chain3ai2 Chain A Residue 270 [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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PDB3ai2 The Crystal Structure of l-Sorbose Reductase from Gluconobacter frateurii Complexed with NADPH and l-Sorbose
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G14 S16 S17 G18 I19 A38 R39 Q40 V64 D65 V66 N92 G94 N142 Y157 K161 P187 I190 T192 W195
Binding residue
(residue number reindexed from 1)		G14 S16 S17 G18 I19 A38 R39 Q40 V64 D65 V66 N92 G94 N142 Y157 K161 P187 I190 T192 W195
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S144 Y157 K161
Catalytic site (residue number reindexed from 1) G18 S144 Y157 K161
Enzyme Commision number 1.1.1.289: sorbose reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3ai2, PDBe:3ai2, PDBj:3ai2
PDBsum3ai2
PubMed21277857
UniProtA4PB64

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