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Structure of PDB 2bfm Chain A Binding Site BS02

Receptor Information >2bfm Chain A (length=266) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARR PNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASS FYPTPLLRGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGT NYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGV GPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYI TGTCVKVDGGYSLTRA

Ligand information Ligand ID TOP InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N ACDLabs 10.04 n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 Formula C14 H18 N4 O3 Name TRIMETHOPRIM ChEMBL CHEMBL22 DrugBank DB00440 ZINC ZINC000006627681 PDB chain 2bfm Chain A Residue 1290 [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 2bfm Structures of Leishmania Major Pteridine Reductase Complexes Reveal the Active Site Features Important for Ligand Binding and to Guide Inhibitor Design Resolution 2.6 Å Binding residue (original residue number in PDB) F113 L188 Y194 L226 H241 Binding residue (residue number reindexed from 1) F101 L166 Y172 L204 H219 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) R17 D181 Y194 Catalytic site (residue number reindexed from 1) R12 D159 Y172 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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