Structure of PDB 6aog Chain B

Receptor sequence

>6aogB (length=511) Species: 5811 (Toxoplasma gondii) [Search protein sequence]

PVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVMG
RKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASL
PAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPC
DVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAAI
APVLAWMDEELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGV
ISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKG
VKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTG
QGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVND
QKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGN
THVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYV
PHGRIQMEMAV

3D structure

PDB

6aog Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis

Chain

Resolution

3.2 Å

3D
structure

Catalytic site residues are labeled in the structure
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Enzymatic activity

Catalytic site (original residue number in PDB)	L23 D31 E381 W403 Y429 C489 R510 D513
Catalytic site (residue number reindexed from 1)	L20 D28 E282 W304 Y330 C390 R411 D414
Enzyme Commision number	1.5.1.3: dihydrofolate reductase. 2.1.1.45: thymidylate synthase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	UMP	B	R469 R470	R370 R371
BS02	UMP	B	R344 L486 C489 Q509 R510 S511 D513 N521 H551	R245 L387 C390 Q410 R411 S412 D414 N422 H452
BS03	NDP	B	V9 A10 I17 N21 G22 W25 G80 R81 K82 T83 V102 S104 V151 G153 A154 G155 V182	V6 A7 I14 N18 G19 W22 G50 R51 K52 T53 V72 S74 V121 G123 A124 G125 V152
BS04	CP6	B	V8 V9 A10 D31 F32 F35 V151 T172	V5 V6 A7 D28 F29 F32 V121 T142	BindingDB: IC50=390nM

Gene Ontology

	Molecular Function
GO:0004146	dihydrofolate reductase activity
GO:0004799	thymidylate synthase activity
GO:0008168	methyltransferase activity
GO:0016491	oxidoreductase activity
GO:0016741	transferase activity, transferring one-carbon groups

	Biological Process
GO:0006231	dTMP biosynthetic process
GO:0006730	one-carbon metabolic process
GO:0009165	nucleotide biosynthetic process
GO:0032259	methylation
GO:0046654	tetrahydrofolate biosynthetic process

	Cellular Component
GO:0005739	mitochondrion
GO:0005829	cytosol

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:6aog, PDBe:6aog, PDBj:6aog
PDBsum	6aog
PubMed
UniProt	Q07422\|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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