Structure of PDB 4cm7 Chain D Binding Site BS02

Receptor Information
>4cm7 Chain D (length=250) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDH0V
InChIInChI=1S/C14H15N5/c15-12-11-10(7-6-9-4-2-1-3-5-9)8-17-13(11)19-14(16)18-12/h1-5,8H,6-7H2,(H5,15,16,17,18,19)
InChIKeyMGQFVODICYACIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2c(CCc3ccccc3)c[nH]c2n1
ACDLabs 12.01n1c(c2c(nc1N)ncc2CCc3ccccc3)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCc2c[nH]c3c2c(nc(n3)N)N
FormulaC14 H15 N5
Name5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318804
DrugBank
ZINCZINC000222800688
PDB chain4cm7 Chain D Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cm7 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 C168 Y174 P210 W221
Binding residue
(residue number reindexed from 1)		R13 S94 F96 C150 Y156 P192 W203
Annotation score1
Binding affinityMOAD: Ki=0.26uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D143 Y156 K160
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:4cm7, PDBe:4cm7, PDBj:4cm7
PDBsum4cm7
PubMed25007262
UniProtO76290

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