Structure of PDB 3w7p Chain B Binding Site BS01

Receptor Information

>3w7p Chain B (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

W7P

InChI

InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)

InChIKey

PNLOMGJPSAQPET-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O
CACTVS 3.370	OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1

Formula

C14 H12 N2 O6

Name

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

PDB chain

3w7p Chain B 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	3w7p Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-4-031
Resolution	1.7 Å
Binding residue (original residue number in PDB)	N67 M69 L71 P131 N194 S195 K214
Binding residue (residue number reindexed from 1)	N68 M70 L72 P132 N195 S196 K215
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:3w7p, PDBe:3w7p, PDBj:3w7p
PDBsum	3w7p
PubMed
UniProt	Q4D3W2\|PYRD_TRYCC Dihydroorotate dehydrogenase (fumarate) (Gene Name=pyr4)

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