Structure of PDB 3h4v Chain H Binding Site BS02

Receptor Information
>3h4v Chain H (length=263) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR
RPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNAS
SFYPTPLLRNDGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKH
RGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRV
NGVGPGLSVLVDDEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGT
CVKVDGGYSLTRA
Ligand information
Ligand IDDVP
InChIInChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
InChIKeyNYNAFINLHQEHKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N
CACTVS 3.341COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2
ACDLabs 10.04O=C(c3ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=O)OC)CC4
FormulaC21 H24 N8 O3
NameMETHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE;
1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER
ChEMBLCHEMBL1232399
DrugBankDB07689
ZINCZINC000053683152
PDB chain3h4v Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h4v Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S111 F113 L188 Y194 L229 D232 H241
Binding residue
(residue number reindexed from 1)		S100 F102 L169 Y175 L210 D213 H216
Annotation score1
Binding affinityMOAD: Ki=0.1uM
BindingDB: Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) R17 D181 Y194
Catalytic site (residue number reindexed from 1) R13 D162 Y175
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3h4v, PDBe:3h4v, PDBj:3h4v
PDBsum3h4v
PubMed18245389
UniProtQ01782|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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