Structure of PDB 5w49 Chain A Binding Site BS02

Receptor Information
>5w49 Chain A (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGC
LHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWK
GETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGI
SEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGI
KRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAA
MEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFD
VEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGH
PSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLN
VKLTKLTEKQAQYLGMSCDGPFKPDHYRY
Ligand information
Ligand ID9W1
InChIInChI=1S/C20H22N6O3/c1-12-8-15(23-14-4-3-5-16(9-14)28-2)10-17(22-12)13-6-7-26(11-13)20(27)18-19(21)25-29-24-18/h3-5,8-10,13H,6-7,11H2,1-2H3,(H2,21,25)(H,22,23)/t13-/m1/s1
InChIKeyBJUGLSYIEXNITK-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(Nc2cc(C)nc(c2)[C@@H]3CCN(C3)C(=O)c4nonc4N)c1
ACDLabs 12.01n1onc(c1C(N2CC(CC2)c3cc(cc(n3)C)Nc4cc(ccc4)OC)=O)N
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)C2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC
CACTVS 3.385COc1cccc(Nc2cc(C)nc(c2)[CH]3CCN(C3)C(=O)c4nonc4N)c1
FormulaC20 H22 N6 O3
Name(4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone
ChEMBL
DrugBank
ZINCZINC000257207887
PDB chain5w49 Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w49 Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H55 T57 E59 L347 H353 M358
Binding residue
(residue number reindexed from 1)		H52 T54 E56 L344 H350 M355
Annotation score1
Binding affinityMOAD: ic50=8uM
Enzymatic activity
Catalytic site (original residue number in PDB) H55 S78 S83 D131 E156 N181 K186 D190 N191 C195 H301 H353 S361 Q365
Catalytic site (residue number reindexed from 1) H52 S75 S80 D128 E153 N178 K183 D187 N188 C192 H298 H350 S358 Q362
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0042470 melanosome
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5w49, PDBe:5w49, PDBj:5w49
PDBsum5w49
PubMed28533090
UniProtP23526|SAHH_HUMAN Adenosylhomocysteinase (Gene Name=AHCY)

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