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Structure of PDB 1w0c Chain E Binding Site BS02

Receptor Information >1w0c Chain E (length=267) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARR PNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASS FYPTPLLRNGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRG TNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNG VGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKY ITGTCVKVDGGYSLTRA

Ligand information Ligand ID TAQ InChI InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13) InChIKey LJBWEZVYRBKOCI-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 Nc1ccc2nc(N)nc(N)c2c1 OpenEye OEToolkits 1.5.0 c1cc2c(cc1N)c(nc(n2)N)N ACDLabs 10.04 n2c1c(cc(cc1)N)c(nc2N)N Formula C8 H9 N5 Name 2,4,6-TRIAMINOQUINAZOLINE ChEMBL CHEMBL6885 DrugBank DB02532 ZINC ZINC000012343994 PDB chain 1w0c Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1w0c Inhibition of Leishmania Major Pteridine Reductase by 2,4,6-Triaminoquinazoline: Structure of the Nadph Ternary Complex Resolution 2.6 Å Binding residue (original residue number in PDB) S111 F113 Y194 Binding residue (residue number reindexed from 1) S99 F101 Y173 Annotation score 1 Binding affinity BindingDB: Kd=58750nM

Enzymatic activity Catalytic site (original residue number in PDB) R17 D181 Y194 Catalytic site (residue number reindexed from 1) R12 D160 Y173 Enzyme Commision number 1.5.1.33: pteridine reductase.

Gene Ontology Molecular Function GO:0004155 6,7-dihydropteridine reductase activity GO:0016491 oxidoreductase activity GO:0047040 pteridine reductase activity

	Biological Process
GO:0006729	tetrahydrobiopterin biosynthetic process
GO:0031427	response to methotrexate

	Cellular Component
GO:0005829	cytosol

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