Structure of PDB 4cmg Chain D Binding Site BS02

Receptor Information
>4cmg 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
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDUHX
InChIInChI=1S/C19H16FN5O/c1-26-13-8-4-10(5-9-13)14-15-17(21)24-19(22)25-18(15)23-16(14)11-2-6-12(20)7-3-11/h2-9H,1H3,(H5,21,22,23,24,25)
InChIKeyMTCWKPIXTKCOED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N
CACTVS 3.385COc1ccc(cc1)c2c([nH]c3nc(N)nc(N)c23)c4ccc(F)cc4
ACDLabs 12.01Fc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccc(OC)cc3)cc4
FormulaC19 H16 F N5 O
Name6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318911
DrugBank
ZINCZINC000222801218
PDB chain4cmg 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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PDB4cmg Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S95 F97 M163 C168 Y174 G205 V206 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 M145 C150 Y156 G187 V188 P192 W203
Annotation score1
Binding affinityMOAD: Ki=0.58uM
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:4cmg, PDBe:4cmg, PDBj:4cmg
PDBsum4cmg
PubMed25007262
UniProtO76290

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