Structure of PDB 4cm1 Chain C Binding Site BS02

Receptor Information
>4cm1 Chain C (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 IDIQW
InChIInChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18)
InChIKeyOKAZKDKAGZDUKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
ACDLabs 12.01n1c(c2c(nc1N)ncc2c3ccc(cc3)C)N
FormulaC13 H13 N5
Name5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318801
DrugBank
ZINCZINC000222800303
PDB chain4cm1 Chain C Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cm1 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 L209 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y156 L191 P192 W203
Annotation score1
Binding affinityMOAD: Ki=0.32uM
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:4cm1, PDBe:4cm1, PDBj:4cm1
PDBsum4cm1
PubMed25007262
UniProtO76290

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