Structure of PDB 3onf Chain B Binding Site BS02

Receptor Information
>3onf Chain B (length=488) Species: 3873 (Lupinus luteus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMALLVEKTTSGREYKVKDMSQADFGRLEIELAEVEMPGLMASRSEFG
PSQPFKGAKITGSLHMTIQTAVLIETLTALGAEVRWCSCNIFSTQDHAAA
AIARDSAAVFAWKGETLQEYWWCTERALDWGPGGGPDLIVDDGGDTTLLI
HEGVKAEEIYEKSGQFPDPDSTDNAEFKIVLSIIKEGLKTDPKRYHKMKD
RVVGVSEETTTGVKRLYQMQANGTLLFPAINVNDSVTKSKFDNLYGCRHS
LPDGLMRATDVMIAGKVAVVAGYGDVGKGCAAALKQAGARVIVTEIDPIC
ALQATMEGLQVLTLEDVVSEADIFVTTTGNKDIIMLDHMKKMKNNAIVCN
IGHFDNEIDMLGLETHPGVKRITIKPQTDRWVFPETNTGIIILAEGRLMN
LGCATGHPSFVMSCSFTNQVIAQLELWNEKSSGKYEKKVYVLPKHLDEKV
AALHLEKLGAKLTKLSKDQADYISVPVEGPYKPFHYRY
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 chain3onf Chain B Residue 502 [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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PDB3onf High-resolution structures of complexes of plant S-adenosyl-L-homocysteine hydrolase (Lupinus luteus).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T206 T207 T208 N240 G271 D272 V273 E292 I293 T325 N327 I330 I348 G349 N397 H404
Binding residue
(residue number reindexed from 1)		T209 T210 T211 N243 G274 D275 V276 E295 I296 T328 N330 I333 I351 G352 N400 H407
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H62 S85 S90 D139 E205 N230 K235 D239 N240 C244 H350 H404 S412 Q416
Catalytic site (residue number reindexed from 1) H65 S88 S93 D142 E208 N233 K238 D242 N243 C247 H353 H407 S415 Q419
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3onf, PDBe:3onf, PDBj:3onf
PDBsum3onf
PubMed22349223
UniProtQ9SP37|SAHH_LUPLU Adenosylhomocysteinase (Gene Name=SAHH)

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