Structure of PDB 4ky4 Chain A

Receptor sequence

>4ky4A (length=489) Species: 5811 (Toxoplasma gondii) [Search protein sequence]

KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTFNAVVMGRKTW
ESMPRKFRPLVDRLNIVVSSSLKVCASLPAALSLLEEEYKDSVDQIFVVG
AGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKEATYRPI
FISKTFSDNGVPYDFVVLEKRSSAAAIAPVLAWMDEKELIRAVPHVHFRG
HEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTK
RVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHRE
VGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRM
LMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFN
IASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPF
PIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV

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 E260 W282 Y308 C368 R389 D392
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	A	C489 H490 R510 S511 D513 N521 H551 Y553	C368 H369 R389 S390 D392 N400 H430 Y432
BS02	04J	A	V8 V9 A10 D31 F32 F35 F91 L94	V6 V7 A8 D29 F30 F33 F57 L60
BS03	NDP	A	V9 A10 I17 N21 G22 G80 R81 K82 T83 S86 V102 S103 S104 G153 A154 G155	V7 A8 I15 N19 G20 G46 R47 K48 T49 S52 V68 S69 S70 G100 A101 G102
BS04	1UE	A	I402 W403 L516 G517 M608	I281 W282 L395 G396 M487	BindingDB: IC50=23nM
BS05	UMP	A	R469 R470	R348 R349

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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