Structure of PDB 5lqk Chain A Binding Site BS02

Receptor Information
>5lqk Chain A (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
LLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGPSS
Ligand information
Ligand ID72M
InChIInChI=1S/C27H28N6O6/c1-14-4-6-15(7-5-14)9-16-10-17(21(35)18(34)11-16)26(38)29-8-2-3-19-22(36)23(37)27(39-19)33-13-32-20-24(28)30-12-31-25(20)33/h2-7,10-13,19,22-23,27,34-37H,8-9H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t19-,22-,23-,27-/m1/s1
InChIKeyFFSCJXJCNPYSCS-ZQIFPUEYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NCC=CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NC/C=C/[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1
CACTVS 3.385Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1
FormulaC27 H28 N6 O6
Name~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
ChEMBL
DrugBank
ZINCZINC000059996397
PDB chain5lqk Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lqk Crystal Structure of COMT
Resolution2.24 Å
Binding residue
(original residue number in PDB)		W38 M40 Y68 E90 I91 S119 D141 H142 W143 K144 N170 P174 L198 E199
Binding residue
(residue number reindexed from 1)		W37 M39 Y67 E89 I90 S118 D140 H141 W142 K143 N169 P173 L197 E198
Annotation score1
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:5lqk, PDBe:5lqk, PDBj:5lqk
PDBsum5lqk
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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