Structure of PDB 6aph Chain A Binding Site BS02

Receptor Information
>6aph Chain A (length=432) Species: 1338011 (Elizabethkingia anophelis NUHP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVPYKVKDISLAEWGRKEIELAEAEMPGLMAIREEYGPQQPLKGARIAG
CLHMTIQTAVLIETLVALGADVTWSSCNIFSTQDHAAAAIAAAGIPVYAW
KGMNEEEFDWCIEQTLFFGEDRQPLNMILDDGGDLTNMVFDKYPELTKDI
KGLSEETTTGVHRLYERMQNGTLVMPAINVNDSVTKSKFDNKYGCRESAV
DAIRRATDVMLAGKRVVVCGFGDVGKGTAASFRGAGSIVTVTEIDPICAL
QAAMEGYEVKQLDTVVDNADIIITTTGNFGIVRGEHFEKMKDKTIVCNIG
HFDNEIDMAWLNKNHGATKVEIKPQVDKYNVNGNDIIILAEGRLVNLGCA
TGHPSFVMSNSFSNQTLAQIELWVHSDKYENKVYTLPKHLDEKVAALHLK
KLGVELETLSEEQAKYIGVTVDGPFKPDYYRY
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain6aph Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aph Crystal structure of Adenosylhomocysteinase from Elizabethkingia anophelis NUHP1 in complex with NAD and Adenosine
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L57 H58 T60 Q62 D136 T162 D195 H306 G357 H358 M363
Binding residue
(residue number reindexed from 1)		L52 H53 T55 Q57 D131 T157 D190 H301 G352 H353 M358
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H58 S81 S86 D136 E161 N186 K191 D195 N196 C200 H306 H358 S366 Q370
Catalytic site (residue number reindexed from 1) H53 S76 S81 D131 E156 N181 K186 D190 N191 C195 H301 H353 S361 Q365
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:6aph, PDBe:6aph, PDBj:6aph
PDBsum6aph
PubMed
UniProtA0A077EDS4

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