Structure of PDB 3w7d Chain A Binding Site BS01

Receptor Information

>3w7d Chain A (length=313) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAP
RDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSIS
GLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTY
LQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNG
LVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCG
GVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYR
TLEEFRGRVKTIE

Ligand information

Ligand ID

W7D

InChI

InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-7-5-10(9-13(11)14)6-8-12-15(17(22)23)19-18(24)20-16(12)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)

InChIKey

OBSDXASMOUFNPX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370	COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc12
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2c(OC)cccc2cc3

Formula

C18 H16 N2 O5

Name

5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

PDB chain

3w7d Chain A Residue 401 [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	3w7d Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-5-170
Resolution	1.52 Å
Binding residue (original residue number in PDB)	R50 N67 M69 G70 L71 N194 S195
Binding residue (residue number reindexed from 1)	R51 N68 M70 G71 L72 N195 S196
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	K43 N67 L71 C130 N132 V133 K164 V193
Catalytic site (residue number reindexed from 1)	K44 N68 L72 C131 N133 V134 K165 V194
Enzyme Commision number	1.3.98.1: dihydroorotate oxidase (fumarate).

Gene Ontology

	Molecular Function
GO:0004152	dihydroorotate dehydrogenase activity
GO:0016491	oxidoreductase activity
GO:0016627	oxidoreductase activity, acting on the CH-CH group of donors
GO:1990663	dihydroorotate dehydrogenase (fumarate) activity

	Biological Process
GO:0006207	'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221	pyrimidine nucleotide biosynthetic process
GO:0006222	UMP biosynthetic process
GO:0044205	'de novo' UMP biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

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Molecular Function

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Cellular Component

External links

PDB	RCSB:3w7d, PDBe:3w7d, PDBj:3w7d
PDBsum	3w7d
PubMed
UniProt	Q4D3W2\|PYRD_TRYCC Dihydroorotate dehydrogenase (fumarate) (Gene Name=pyr4)

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