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Receptor Information

>5lqr Chain A (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP

Ligand ID

72W

InChI

InChI=1S/C27H26FN5O6/c1-2-18-21-25(31-12-30-18)33(13-32-21)27-24(37)23(36)20(39-27)4-3-9-29-26(38)17-10-15(11-19(34)22(17)35)14-5-7-16(28)8-6-14/h3-8,10-13,20,23-24,27,34-37H,2,9H2,1H3,(H,29,38)/b4-3+/t20-,23-,24-,27-/m1/s1

InChIKey

XTRPLJQALBTCJE-ZYNJZHFOSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.5	CCc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
CACTVS 3.385	CCc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.5	CCc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O

Formula

C27 H26 F N5 O6

Name

~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

PDB chain

5lqr Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5lqr Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Resolution	1.5 Å
Binding residue (original residue number in PDB)	W38 M40 Y68 E90 M91 A118 S119 Q120 D141 H142 W143 K144 N170 P174 L198 E199
Binding residue (residue number reindexed from 1)	W36 M38 Y66 E88 M89 A116 S117 Q118 D139 H140 W141 K142 N168 P172 L196 E197
Annotation score	1

Catalytic site (original residue number in PDB)	D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1)	D139 K142 D167 N168 E197
Enzyme Commision number	2.1.1.6: catechol O-methyltransferase.

	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

PDB	RCSB:5lqr, PDBe:5lqr, PDBj:5lqr
PDBsum	5lqr
PubMed
UniProt	P22734\|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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Structure of PDB 5lqr Chain A Binding Site BS02