Structure of PDB 7av7 Chain E Binding Site BS03

Receptor Information
>7av7 Chain E (length=374) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKPIECKAAIAWEAKKPLEVRTVTVAPPGPGEVRVQIKATALCQTDAYT
LGGLDPEGRFPCILGHEAAGVVESVGEGVTSVKPGDHVIPCYQAYCGECK
FCKHPESNLCVSVRAFTGKGVMKSDGKPRFTVDGKPIYHFMGTSTFSEYT
VVHEQSVAKIDVNAPLDKVCLLGCGVSTGWGAVFNTAKVTAGSTVAVFGL
GAVGLAVIEAAKRAGASRIIAVDIDPTKFPTAKEFGATDCINPKDHEKPI
QQVIVEMTEWGCDYTFECIGNTAVMRAALECAHRGWGTSVIVGVAAAGQE
ISTRPFQLVTGRRWMGTAFGGYKSRVQVPDLVTDYMSGATLLDKYITHNM
KFDQINEAFELLHAGECLRCVLTF
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 chain7av7 Chain E Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7av7 Structural and functional insights into nitrosoglutathione reductase from Chlamydomonas reinhardtii.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q49 Y96 G205 V207 D227 I228 C272 I273 V296 G297 V298 A322 F323 R373
Binding residue
(residue number reindexed from 1)		Q45 Y92 G201 V203 D223 I224 C268 I269 V292 G293 V294 A318 F319 R369
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C48 T50 Y53 H70 C178
Catalytic site (residue number reindexed from 1) C44 T46 Y49 H66 C174
Enzyme Commision number 1.1.1.284: S-(hydroxymethyl)glutathione dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051903 S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity
GO:0106321 S-(hydroxymethyl)glutathione dehydrogenase (NADP+) activity
GO:0106322 S-(hydroxymethyl)glutathione dehydrogenase (NAD+) activity
Biological Process
GO:0044281 small molecule metabolic process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:7av7, PDBe:7av7, PDBj:7av7
PDBsum7av7
PubMed33316743
UniProtA0A2K3D6R4

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