Structure of PDB 1k0u Chain B Binding Site BS03

Receptor Information
>1k0u Chain B (length=430) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLPYKVADIGLAAWGRKALDIAENEMPGLMRMREMYSASKPLKGARIAG
CLHMTVETAVLIETLVALGAEVRWSSCNIFSTQDHAAAAIAKAGIPVFAW
KGETDEEYLWCIEQTLHFKDGPLNMILDDGGDLTNLIHTKHPQLLSGIRG
ISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDG
IKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQA
AMEGYEVTTMDEACKEGNIFVTTTGCVDIILGRHFEQMKDDAIVCNIGHF
DVEIDVKWLNENAVEKVNIKPQVDRYLLKNGHRIILLAEGRLVNLGCAMG
HPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKL
NVKLTKLTEKQAQYLGMPINGPFKPDHYRY
Ligand information
Ligand IDDEA
InChIInChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
InChIKeyLIEMBEWXEZJEEZ-INEUFUBQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
ACDLabs 10.04O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N
CACTVS 3.341Nc1ncnc2n(C[CH](O)[CH](O)C(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N
FormulaC9 H11 N5 O4
NameD-ERITADENINE
ChEMBLCHEMBL1095280
DrugBankDB03769
ZINCZINC000002047002
PDB chain1k0u Chain B Residue 2433 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k0u Inhibition of S-adenosylhomocysteine hydrolase by acyclic sugar adenosine analogue D-eritadenine. Crystal structure of S-adenosylhomocysteine hydrolase complexed with D-eritadenine.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H54 T56 E58 T59 D130 E155 T156 K185 D189 L346 G351 H352 F361
Binding residue
(residue number reindexed from 1)		H53 T55 E57 T58 D129 E154 T155 K184 D188 L345 G350 H351 F360
Annotation score2
Binding affinityBindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) H54 S77 S82 D130 E155 N180 K185 D189 N190 C194 H300 H352 S360 Q364
Catalytic site (residue number reindexed from 1) H53 S76 S81 D129 E154 N179 K184 D188 N189 C193 H299 H351 S359 Q363
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0005507 copper ion binding
GO:0016787 hydrolase activity
GO:0030554 adenyl nucleotide binding
GO:0042802 identical protein binding
GO:0051287 NAD binding
GO:0098604 adenosylselenohomocysteinase activity
Biological Process
GO:0001666 response to hypoxia
GO:0002439 chronic inflammatory response to antigenic stimulus
GO:0006730 one-carbon metabolic process
GO:0007584 response to nutrient
GO:0019510 S-adenosylhomocysteine catabolic process
GO:0033353 S-adenosylmethionine cycle
GO:0042745 circadian sleep/wake cycle
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0042470 melanosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k0u, PDBe:1k0u, PDBj:1k0u
PDBsum1k0u
PubMed11741948
UniProtP10760|SAHH_RAT Adenosylhomocysteinase (Gene Name=Ahcy)

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