Structure of PDB 4ky4 Chain B

Receptor sequence

>4ky4B (length=491) Species: 5811 (Toxoplasma gondii) [Search protein sequence]

KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTFNAVVMGRKTW
ESMPRKFRPLVDRLNIVVSSSLKVCASLPAALSLLEEEYKDSVDQIFVVG
AGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKEATYRPI
FISKTFSDNGVPYDFVVLEKRSSAAAIAPVLAWMDEEDKELIRAVPHVHF
RGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLT
TKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPH
REVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDR
RMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVP
FNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPR
PFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV

3D structure

PDB

4ky4 Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.

Chain

Resolution

2.79 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)	L21 D29 E262 W284 Y310 C370 R391 D394
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	R350 R351
BS02	UMP	B	C489 Q509 R510 S511 D513 N521 H551	C370 Q390 R391 S392 D394 N402 H432
BS03	04J	B	V9 D31 F32 F35 S36 F91 R97	V7 D29 F30 F33 S34 F57 R63
BS04	NDP	B	V9 A10 I17 N21 G22 G80 R81 K82 T83 V102 S103 S104 G153 A154 V182	V7 A8 I15 N19 G20 G46 R47 K48 T49 V68 S69 S70 G100 A101 V129
BS05	1UE	B	W403 D513 L516 M608	W284 D394 L397 M489	BindingDB: IC50=23nM

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

View graph for
Molecular Function

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Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:4ky4, PDBe:4ky4, PDBj:4ky4
PDBsum	4ky4
PubMed	24470841
UniProt	Q07422\|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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