Structure of PDB 4ijr Chain C Binding Site BS01

Receptor Information
>4ijr Chain C (length=328) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLHPKTTEIYFSLNNGVRIPALGLGTANPHEKLAETKQAVKAAIKAGYRH
IDTAWAYETEPFVGEAIKELLEDGSIKREDLFITTKVWPVLWDEVDRSLN
ESLKALGLEYVDLLLQHWPLCFEKIKDPKGISGLVKTPVDDSGKTMYAAD
GDYLETYKQLEKIYLDPNDHRVRAIGVSNFSIEYLERLIKECRVKPTVNQ
VETHPHLPQMELRKFCFMHDILLTAYSPLGSHGAPNLKIPLVKKLAEKYN
VTGNDLLISYHIRQGTIVIPRSLNPVRISSSIEFASLTKDELQELNDFGE
KYPVRFIDEPFAAILPEFTGNGPNLDNL
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 chain4ijr Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ijr Structures of Saccharomyces cerevisiaeD-arabinose dehydrogenase Ara1 and its complex with NADPH: implications for cofactor-assisted substrate recognition
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G39 T40 A41 Y71 H131 S192 N193 Q214 Y240 S241 P242 L243 S245 A248 L251 N268 I283 P284 R285 S286 L287 R291
Binding residue
(residue number reindexed from 1)		G25 T26 A27 Y57 H117 S178 N179 Q200 Y226 S227 P228 L229 S231 A234 L237 N254 I269 P270 R271 S272 L273 R277
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.117: D-arabinose 1-dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0045290 D-arabinose 1-dehydrogenase [NAD(P)+] activity
GO:0047816 D-arabinose 1-dehydrogenase (NAD+) activity
GO:0052588 diacetyl reductase ((S)-acetoin forming) (NAD+) activity
GO:0106271 D-arabinose 1-dehydrogenase (NADP+) activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045149 acetoin metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ijr, PDBe:4ijr, PDBj:4ijr
PDBsum4ijr
PubMed24192347
UniProtP38115|ARA1_YEAST D-arabinose dehydrogenase [NAD(P)+] heavy chain (Gene Name=ARA1)

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