Structure of PDB 4cm4 Chain B Binding Site BS02

Receptor Information
>4cm4 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
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand ID4NR
InChIInChI=1S/C12H10FN5/c13-7-3-1-6(2-4-7)8-5-16-11-9(8)10(14)17-12(15)18-11/h1-5H,(H5,14,15,16,17,18)
InChIKeySVEXZYXFUHRTHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1
ACDLabs 12.01Fc3ccc(C1=CN=C2C1=C(N=C(N)N2)N)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F
FormulaC12 H10 F N5
Name5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318802
DrugBank
ZINCZINC000222800399
PDB chain4cm4 Chain B Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cm4 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.81 Å
Binding residue
(original residue number in PDB)
S95 F97 Y174 L209 P210 W221
Binding residue
(residue number reindexed from 1)
S94 F96 Y157 L192 P193 W204
Annotation score1
Binding affinityMOAD: Ki=0.48uM
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:4cm4, PDBe:4cm4, PDBj:4cm4
PDBsum4cm4
PubMed25007262
UniProtO76290

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