Structure of PDB 6n1s Chain A

Receptor sequence

>6n1sA (length=510) Species: 5811 (Toxoplasma gondii) [Search protein sequence]

KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVM
GRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCAS
LPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFP
CDVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAA
IAPVLAWMDLIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVI
SKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGV
KIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQ
GVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQ
KELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNT
HVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVP
HGRIQMEMAV

3D structure

PDB

6n1s Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.

Chain

Resolution

3.0 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 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	A	R344 C489 Q509 R510 S511 D513 N521 H551 Y553	R244 C389 Q409 R410 S411 D413 N421 H451 Y453
BS02	NDP	A	V9 A10 I17 N21 G22 L23 W25 G80 R81 K82 T83 V102 S103 S104 S105 V151 G152 G153 A154 G155 L156 V182	V7 A8 I15 N19 G20 L21 W23 G51 R52 K53 T54 V73 S74 S75 S76 V122 G123 G124 A125 G126 L127 V153
BS03	K9A	A	V8 V9 A10 D31 F32 F35 M87	V6 V7 A8 D29 F30 F33 M58	BindingDB: IC50=4.0nM
BS04	UMP	A	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

View graph for
Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:6n1s, PDBe:6n1s, PDBj:6n1s
PDBsum	6n1s
PubMed	30624926
UniProt	Q07422\|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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