Structure of PDB 4kya Chain C

Receptor sequence

>4kyaC (length=510) Species: 5811 (Toxoplasma gondii) [Search protein sequence]

PVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVMG
RKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASL
PAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPC
DVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAAI
APVLAWMDELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVI
SKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGV
KIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQ
GVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQ
KELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNT
HVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVP
HGRIQMEMAV

3D structure

PDB

4kya Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.

Chain

Resolution

3.263 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 E281 W303 Y329 C389 R410 D413
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	C	R344 C489 Q509 R510 S511 D513 N521 H551 Y553	R244 C389 Q409 R410 S411 D413 N421 H451 Y453
BS02	1UG	C	I402 W403 N406 L516 F520 M608	I302 W303 N306 L416 F420 M508	BindingDB: IC50=36nM
BS03	NDP	C	V9 A10 I17 N21 G22 W25 G80 R81 K82 T83 V102 S103 S104 V151 G153 A154 G155 V182	V6 A7 I14 N18 G19 W22 G50 R51 K52 T53 V72 S73 S74 V121 G123 A124 G125 V152
BS04	UMP	C	R469 R470	R369 R370

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:4kya, PDBe:4kya, PDBj:4kya
PDBsum	4kya
PubMed	24470841
UniProt	Q07422\|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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