Structure of PDB 4cm4 Chain C Binding Site BS02

Receptor Information

>4cm4 Chain C (length=251) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: 4NR
• InChI: InChI=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)
• InChIKey: SVEXZYXFUHRTHZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1
  ACDLabs 12.01: Fc3ccc(C1=CN=C2C1=C(N=C(N)N2)N)cc3
  OpenEye OEToolkits 1.9.2: c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F
• Formula: C12 H10 F N5
• Name: 5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL3318802
• ZINC: ZINC000222800399
• PDB chain: 4cm4 Chain C Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cm4 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.81 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 score: 1
• Binding affinity: MOAD: 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

External links

• PDB: RCSB:4cm4, PDBe:4cm4, PDBj:4cm4
• PDBsum: 4cm4
• PubMed: 25007262
• UniProt: O76290