Structure of PDB 5lqu Chain A Binding Site BS01

Receptor Information
>5lqu 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 information
Ligand ID619
InChIInChI=1S/C27H27FN6O6/c1-2-29-24-20-25(32-12-31-24)34(13-33-20)27-23(38)22(37)19(40-27)4-3-9-30-26(39)17-10-15(11-18(35)21(17)36)14-5-7-16(28)8-6-14/h3-8,10-13,19,22-23,27,35-38H,2,9H2,1H3,(H,30,39)(H,29,31,32)/b4-3+/t19-,22-,23-,27-/m1/s1
InChIKeyNOCNCHHJBSJZFZ-CJLJSIFTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
ACDLabs 10.04Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCC)C(O)C5O
OpenEye OEToolkits 1.5.0CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
OpenEye OEToolkits 1.5.0CCNc1c2c(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
CACTVS 3.341CCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
FormulaC27 H27 F N6 O6
NameN-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
ChEMBL
DrugBank
ZINCZINC000058650681
PDB chain5lqu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lqu Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W38 M40 Y68 E90 M91 A118 S119 D141 H142 W143 K144 N170 P174 E199
Binding residue
(residue number reindexed from 1)		W36 M38 Y66 E88 M89 A116 S117 D139 H140 W141 K142 N168 P172 E197
Annotation score1
Enzymatic activity
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.
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
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Biological Process
External links
PDB RCSB:5lqu, PDBe:5lqu, PDBj:5lqu
PDBsum5lqu
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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