Structure of PDB 4dl9 Chain B Binding Site BS03

Receptor Information
>4dl9 Chain B (length=379) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SATQGQVITCKAAVAWEPNKPLVIEDVQVAPPQAGEVRVKVLYTALCHTD
AYTWSGKDPEGLFPCVLGHEAAGIVESVGEGVTEVQPGDHVIPCYQAECR
ECKFCKSGKTNLCGKVRAATGVGVMMNDRKSRFSINGKPIYHFMGTSTFS
QYTVVHDVSVAKIDPVAPLEKVCLLGCGVPTGLGAVWNTAKVEPGSIVAV
FGLGTVGLAVAEGAKAAGASRIIGIDIDSKKFDRAKNFGVTEFINPKEHE
QPIQQVIVDLTDGGVDYSFECIGNVSVMRSALECCHKGWGTSVIVGVAAS
GQEISTRPFQLVTGRVWKGTAFGGFKSRSQVPSLVDKYLKKEIKVDEYIT
HNMTLADINKAFDLMHDGDCLRVVLDMFV
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 chain4dl9 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dl9 Structural and functional characterization of a plant S-nitrosoglutathione reductase from Solanum lycopersicum.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y95 T181 G202 G204 V206 D226 I227 K231 C271 I272 V295 G296 V297 A321 F322
Binding residue
(residue number reindexed from 1)		Y95 T181 G202 G204 V206 D226 I227 K231 C271 I272 V295 G296 V297 A321 F322
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C47 H48 T49 Y52 H69 E70 C99 C102 C105 C113 R117 C177 T181 R372
Catalytic site (residue number reindexed from 1) C47 H48 T49 Y52 H69 E70 C99 C102 C105 C113 R117 C177 T181 R372
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
Biological Process
GO:0044281 small molecule metabolic process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dl9, PDBe:4dl9, PDBj:4dl9
PDBsum4dl9
PubMed23274177
UniProtD2Y3F4

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