Structure of PDB 5k09 Chain J Binding Site BS01
Receptor Information
>5k09 Chain J (length=216) 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
KVVDGLEKAIYQGPSS
Ligand information
Ligand ID
6PQ
InChI
InChI=1S/C16H17N3OS/c1-10-16(21-11(2)17-10)15-9-13(18-19-15)8-12-4-6-14(20-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKey
SAOOKSMYZRFYPC-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.4
Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC
CACTVS 3.385
COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1
ACDLabs 12.01
c3(c2cc(Cc1ccc(OC)cc1)nn2)sc(nc3C)C
Formula
C16 H17 N3 O S
Name
5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
ChEMBL
CHEMBL4741374
DrugBank
ZINC
ZINC000584904842
PDB chain
5k09 Chain J Residue 301 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
5k09
Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Resolution
2.7 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 score
1
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:5k09
,
PDBe:5k09
,
PDBj:5k09
PDBsum
5k09
PubMed
27685665
UniProt
P22734
|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)
[
Back to BioLiP
]