Structure of PDB 3n7u Chain E Binding Site BS01

Receptor Information
>3n7u Chain E (length=351) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSKKIVGVFYKANEYATKNPNFLGCVENALGIRDWLESQGHQYIVTDDKE
GPDCELEKHIPDLHVLISTPFHPAYVTAERIKKAKNLKLLLTAGIGSDHI
DLQAAAAAGLTVAEVTGSNVVSVAEDELMRILILMRNFVPGYNQVVKGEW
NVAGIAYRAYDLEGKTIGTVGAGRIGKLLLQRLKPFGCNLLYHDRLQMAP
ELEKETGAKFVEDLNEMLPKCDVIVINMPLTEKTRGMFNKELIGKLKKGV
LIVNNARGAIMERQAVVDAVESGHIGGYSGDVWDPQPAPKDHPWRYMPNQ
AMTPHTSGTTIDAQLRYAAGTKDMLERYFKGEDFPTENYIVKDGELAPQY
R
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 chain3n7u Chain E 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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PDB3n7u Structures of the apo and holo forms of NAD-dependent formate dehydrogenase from the higher-plant Arabidopsis Thaliana
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I122 N146 V150 G200 R201 I202 D221 R222 M255 P256 N282 A283 R284 D308 H332 S334 G335
Binding residue
(residue number reindexed from 1)		I95 N119 V123 G173 R174 I175 D194 R195 M228 P229 N255 A256 R257 D281 H305 S307 G308
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N146 R284 D308 Q313 H332
Catalytic site (residue number reindexed from 1) N119 R257 D281 Q286 H305
Enzyme Commision number 1.17.1.9: formate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008863 formate 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:0051287 NAD binding
Biological Process
GO:0042183 formate catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0009507 chloroplast
GO:0009536 plastid
GO:0009579 thylakoid

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3n7u, PDBe:3n7u, PDBj:3n7u
PDBsum3n7u
PubMed
UniProtQ9S7E4|FDH_ARATH Formate dehydrogenase, chloroplastic/mitochondrial (Gene Name=FDH1)

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