Structure of PDB 2wr8 Chain A Binding Site BS01

Receptor Information
>2wr8 Chain A (length=258) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMITLTTDFGLKGPYVGEMKVAMLRINPNAKIVDVTHSVTRHSILEGS
FVMEQVVKYSPKGTVHVGVIDPGVGERRAIVIEGDQYLVVPDNGLATLPL
KHIKVKSVYEIIPDKIRKFTGWEISSTFHGRDIFGPAGALIEKGIHPEEF
GREIPVDSIVKLNVEPRKEGDVWILKVIYIDDFGNVILNLENYEKPRTVE
LLDFNLRLPYLETYGLVEKGEMLALPGSHDYLEIAVNMGSAAERLNVKVG
DELRVRLL
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain2wr8 Chain A Residue 1257 [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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PDB2wr8 Mechanistic Insights Into Water Activation in Sam Hydroxide Adenosyltransferase (Duf-62).
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F181 N183 Y212 S226 E231 M236
Binding residue
(residue number reindexed from 1)		F183 N185 Y214 S228 E233 M238
Annotation score3
Binding affinityMOAD: Ki=3.6uM
PDBbind-CN: -logKd/Ki=5.44,Ki=3.6uM
Enzymatic activity
Enzyme Commision number 3.13.2.3: (R)-S-adenosyl-L-methionine hydrolase (adenosine-forming).
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:2wr8, PDBe:2wr8, PDBj:2wr8
PDBsum2wr8
PubMed19739191
UniProtO58212|RSAMH_PYRHO (R)-S-adenosyl-L-methionine hydrolase (Gene Name=PH0463)

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