Structure of PDB 4cmc Chain A Binding Site BS02

Receptor Information
>4cmc Chain A (length=251) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand IDVS8
InChIInChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
InChIKeyFPNOXHURARDDEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c4c(c(nc1N)NC2CCCCC2)c(c(c3ccccc3)n4)c5ccccc5
CACTVS 3.385Nc1nc(NC2CCCCC2)c3c([nH]c(c4ccccc4)c3c5ccccc5)n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]c2c4ccccc4)nc(nc3NC5CCCCC5)N
FormulaC24 H25 N5
NameN4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318922
DrugBank
ZINCZINC000222801054
PDB chain4cmc Chain A Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cmc Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 D161 Y174 G205 L209
Binding residue
(residue number reindexed from 1)		R13 S94 F96 D144 Y157 G188 L192
Annotation score1
Binding affinityMOAD: Ki=0.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D144 Y157 K161
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:4cmc, PDBe:4cmc, PDBj:4cmc
PDBsum4cmc
PubMed25007262
UniProtO76290

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