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Structure of PDB 1w0c Chain F Binding Site BS01

Receptor Information >1w0c Chain F (length=270) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR RPNSAITVQADLSNVATAPSAPVTLFTRCAELVAACYTHWGRCDVLVNNA SSFYPTPLLRNDGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAK HRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIR VNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSK AKYITGTCVKVDGGYSLTRA

Ligand information Ligand ID NAP InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N CACTVS 3.341 NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O CACTVS 3.341 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O OpenEye OEToolkits 1.5.0 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N Formula C21 H28 N7 O17 P3 Name NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE; 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE ChEMBL CHEMBL295069 DrugBank DB03461 ZINC PDB chain 1w0c Chain F Residue 300 [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) G13 R17 L18 H36 Y37 H38 R39 S40 L66 N109 A110 S111 S112 M179 V180 D181 K198 P224 G225 L226 S227 Binding residue (residue number reindexed from 1) G9 R13 L14 H32 Y33 H34 R35 S36 L62 N99 A100 S101 S102 M161 V162 D163 K180 P206 G207 L208 S209 Annotation score 4

Enzymatic activity Catalytic site (original residue number in PDB) R17 D181 Y194 Catalytic site (residue number reindexed from 1) R13 D163 Y176 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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