Structure of PDB 3w88 Chain B Binding Site BS01

Receptor Information

>3w88 Chain B (length=314) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSA
PRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSI
SGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRT
YLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGN
GLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGC
GGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGY
RTLEEFRGRVKTIE

Ligand information

Ligand ID

W88

InChI

InChI=1S/C20H18N2O6/c23-17-15(16(19(26)27)21-20(28)22-17)4-2-1-3-11-5-6-13-10-14(18(24)25)8-7-12(13)9-11/h5-10H,1-4H2,(H,24,25)(H,26,27)(H2,21,22,23,28)

InChIKey

DCZIJZIECAAXJK-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C(=O)O)cc2cc3
OpenEye OEToolkits 1.7.6	c1cc2cc(ccc2cc1CCCCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O
CACTVS 3.370	OC(=O)C1=C(CCCCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1

Formula

C20 H18 N2 O6

Name

5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

PDB chain

3w88 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	3w88 Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200
Resolution	1.4 Å
Binding residue (original residue number in PDB)	R50 N67 M69 G70 L71 L101 P131 N194 S195
Binding residue (residue number reindexed from 1)	R52 N69 M71 G72 L73 L103 P133 N196 S197
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)	K45 N69 L73 C132 N134 V135 K166 V195
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:3w88, PDBe:3w88, PDBj:3w88
PDBsum	3w88
PubMed
UniProt	Q4D3W2\|PYRD_TRYCC Dihydroorotate dehydrogenase (fumarate) (Gene Name=pyr4)

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