Structure of PDB 4cm8 Chain C Binding Site BS02

Receptor Information
>4cm8 Chain C (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDIZ9
InChIInChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+
InChIKeyGLTFAKRWNCSEKE-VOTSOKGWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N
CACTVS 3.385Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N
ACDLabs 12.01N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N
FormulaC16 H14 N6
Name(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL3318214
DrugBank
ZINCZINC000222800774
PDB chain4cm8 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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PDB4cm8 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S95 F97 D161 M163 C168 Y174 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 D142 M144 C149 Y155 P191 W202
Annotation score1
Binding affinityMOAD: Ki=0.35uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D142 Y155 K159
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:4cm8, PDBe:4cm8, PDBj:4cm8
PDBsum4cm8
PubMed25007262
UniProtO76290

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