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Structure of PDB 5k0f Chain A Binding Site BS01

Receptor Information
>5k0f Chain A (length=219) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGPSSPDK
Ligand information
Ligand ID6P1
InChIInChI=1S/C17H19N3OS/c1-10(13-5-7-14(21-4)8-6-13)15-9-16(20-19-15)17-11(2)18-12(3)22-17/h5-10H,1-4H3,(H,19,20)/t10-/m1/s1
InChIKeyABGBHHDSOIOYML-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[C@@H](C)c2cc([nH]n2)c3sc(C)nc3C
CACTVS 3.385COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3sc(C)nc3C
ACDLabs 12.01c1(sc(c(C)n1)c3nnc(C(C)c2ccc(cc2)OC)c3)C
FormulaC17 H19 N3 O S
Name5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
ChEMBLCHEMBL4794007
DrugBank
ZINCZINC000584904663
PDB chain5k0f Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k0f Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		G66 M89 E90 I91 S119 H142 W143
Binding residue
(residue number reindexed from 1)		G65 M88 E89 I90 S118 H141 W142
Annotation score1
Binding affinityMOAD: ic50=0.47uM
PDBbind-CN: -logKd/Ki=6.07,IC50=0.86uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D140 K143 D168 N169 E198
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008171 O-methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
Biological Process
GO:0006584 catecholamine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5k0f, PDBe:5k0f, PDBj:5k0f
PDBsum5k0f
PubMed27685665
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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