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Receptor Information

>3a7d Chain A (length=214) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGP

Ligand ID

FBN

InChI

InChI=1S/C20H20N10O8/c21-17-13-18(24-6-23-17)29(7-25-13)20-16(34)15(33)12(38-20)5-28-4-8(26-27-28)3-22-19(35)10-1-9(30(36)37)2-11(31)14(10)32/h1-2,4,6-7,12,15-16,20,31-34H,3,5H2,(H,22,35)(H2,21,23,24)/t12-,15-,16-,20-/m1/s1

InChIKey

KWTYQIOJSHGBKG-VXHCAWKWSA-N

SMILES

Software	SMILES
CACTVS 3.352	Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[CH](O)[CH]3O
CACTVS 3.352	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[C@@H](O)[C@H]3O
ACDLabs 11.02	[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NCc2nnn(c2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.0	c1c(cc(c(c1C(=O)NCc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-]
OpenEye OEToolkits 1.7.0	c1c(cc(c(c1C(=O)NCc2cn(nn2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-]

Formula

C20 H20 N10 O8

Name

5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine;
N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihy droxy-5-nitrobenzamide

PDB chain

3a7d 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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Structure summary

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PDB	3a7d Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 2: Ligand Fishing using Mass Spectrometry by Detection of Ligand-Protein Non-Covalent Complex after Matrix Click Chemistry
Resolution	2.4 Å
Binding residue (original residue number in PDB)	W38 M40 Y68 E90 M91 Y95 A118 S119 H142 W143 K144 N170 P174 E199
Binding residue (residue number reindexed from 1)	W37 M39 Y67 E89 M90 Y94 A117 S118 H141 W142 K143 N169 P173 E198
Annotation score	2

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.

	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:3a7d, PDBe:3a7d, PDBj:3a7d
PDBsum	3a7d
PubMed
UniProt	P22734\|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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Structure of PDB 3a7d Chain A Binding Site BS02