Structure of PDB 7r37 Chain A Binding Site BS01

Receptor Information
>7r37 Chain A (length=421) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDCGKDYCVKDLSLAEEGWKKIDWVSRFMPVLQYIKREFEEKKPFKGVRI
AATLHLEMKTAFLLLTLKAGGAEVSAAASNPLSTQDDVVAALAKAGVKVY
AIRGESREQYYEFMHKALDIRPNIIIDDGADMISLVHKERQEMLDEIWGG
SEETTTGVIRLRAMEKAGILKFPVIAVNDSYMKYLFDNRYGTGQSTWDGI
MRATNLLIAGKNVVVVGYGWCGRGIAMRARGLGATVIVVEVDPIKALEAR
MDGFLVMDMKEAAKIGDIFVTATGNIKCIRREHFELMKDGAIMANAGHFD
VEIWKPDLEKLAVEINNPRPNVTEYKLKDGRRLYLLADGRLVNLVAADGH
PAEIMDMSFALQAKAAEYIKDNHERLEPKVYILPREIDEMVARIKLESMG
IKIEELTEEQKKYLESWEHGT
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 chain7r37 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r37 Crystal structure of S-adenosyl-L-homocysteine hydrolase from Pyrococcus furiosus in complex with inosine
Resolution2.28 Å
Binding residue
(original residue number in PDB)		T154 T155 T156 N188 V216 G217 G219 W220 C221 V239 E240 V241 K245 T273 G274 N275 A296 G297 H298 N343 H350
Binding residue
(residue number reindexed from 1)		T154 T155 T156 N188 V216 G217 G219 W220 C221 V239 E240 V241 K245 T273 G274 N275 A296 G297 H298 N343 H350
Annotation score2
Enzymatic activity
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
GO:0071269 L-homocysteine biosynthetic 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:7r37, PDBe:7r37, PDBj:7r37
PDBsum7r37
PubMed38548921
UniProtP50251|SAHH_PYRFU Adenosylhomocysteinase (Gene Name=ahcY)

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