Structure of PDB 6aoi Chain A

Receptor sequence

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

KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVM
GRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCAS
LPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFP
CDVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAA
IAPVLAWMDELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGV
ISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKG
VKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTG
QGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVND
QKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGN
THVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYV
PHGRIQMEMAV

3D structure

PDB

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

Chain

Resolution

2.97 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 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)
BS01	UMP	A	R344 C489 H490 Q509 R510 S511 D513 N521 H551 Y553	R245 C390 H391 Q410 R411 S412 D414 N422 H452 Y454
BS02	NDP	A	V9 A10 I17 N21 G22 G80 R81 K82 T83 V102 S103 S104 S105 V151 G153 G155 L156 V182	V7 A8 I15 N19 G20 G51 R52 K53 T54 V73 S74 S75 S76 V122 G124 G126 L127 V153
BS03	BOJ	A	V8 V9 A10 D31 F35 M87 P88 V151	V6 V7 A8 D29 F33 M58 P59 V122
BS04	UMP	A	R469 R470	R370 R371

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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Cellular Component

External links

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

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