Structure of PDB 4cmk Chain B Binding Site BS02

Receptor Information
>4cmk Chain B (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
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand IDFQW
InChIInChI=1S/C20H18N4O/c21-20-23-18-16(19(25)24-20)15(12-11-13-7-3-1-4-8-13)17(22-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,21,22,23,24,25)
InChIKeyYBOPRCBPMVVKCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)CCc4ccccc4
CACTVS 3.385NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
FormulaC20 H18 N4 O
Name2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBLCHEMBL3318816
DrugBank
ZINCZINC000222801484
PDB chain4cmk Chain B Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cmk Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174 G205 L209 P210 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C151 Y157 G188 L192 P193 M196 W204
Annotation score1
Binding affinityMOAD: Ki=0.95uM
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:4cmk, PDBe:4cmk, PDBj:4cmk
PDBsum4cmk
PubMed25007262
UniProtO76290

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