Structure of PDB 3m6i Chain B Binding Site BS02

Receptor Information
>3m6i Chain B (length=358) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICG
SDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEP
QVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNM
SYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGA
CPLVITDIDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPA
VALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQ
FQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGA
IKVQIQSL
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3m6i Chain B Residue 501 [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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PDB3m6i Structure and engineering of L-arabinitol 4-dehydrogenase from Neurospora crassa
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V167 G189 P190 I191 D211 I212 R216 V232 C259 T260 I282 V284 Q306 R308
Binding residue
(residue number reindexed from 1)		V163 G185 P186 I187 D207 I208 R212 V228 C255 T256 I278 V280 Q302 R304
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C53 G54 S55 H58 H78 E79 C108 C111 C114 C122 D126 P164 A168 K356
Catalytic site (residue number reindexed from 1) C49 G50 S51 H54 H74 E75 C104 C107 C110 C118 D122 P160 A164 K352
Enzyme Commision number 1.1.1.12: L-arabinitol 4-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003939 L-iditol 2-dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0050019 L-arabinitol 4-dehydrogenase activity
Biological Process
GO:0006062 sorbitol catabolic process
GO:0019568 arabinose catabolic process
GO:0019569 L-arabinose catabolic process to xylulose 5-phosphate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3m6i, PDBe:3m6i, PDBj:3m6i
PDBsum3m6i
PubMed20655316
UniProtQ7SI09|LAD_NEUCR L-arabinitol 4-dehydrogenase (Gene Name=ard-1)

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