Structure of PDB 4cm7 Chain A Binding Site BS02

Receptor Information

>4cm7 Chain A (length=252) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQNGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA

Ligand information

• Ligand ID: H0V
• InChI: InChI=1S/C14H15N5/c15-12-11-10(7-6-9-4-2-1-3-5-9)8-17-13(11)19-14(16)18-12/h1-5,8H,6-7H2,(H5,15,16,17,18,19)
• InChIKey: MGQFVODICYACIT-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1nc(N)c2c(CCc3ccccc3)c[nH]c2n1
  ACDLabs 12.01: n1c(c2c(nc1N)ncc2CCc3ccccc3)N
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)CCc2c[nH]c3c2c(nc(n3)N)N
• Formula: C14 H15 N5
• Name: 5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL3318804
• ZINC: ZINC000222800688
• PDB chain: 4cm7 Chain A Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cm7 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 G205 W221
• Binding residue (residue number reindexed from 1): S94 F96 Y158 G189 W205
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.26uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D145 Y158 K162
• 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:4cm7, PDBe:4cm7, PDBj:4cm7
• PDBsum: 4cm7
• PubMed: 25007262
• UniProt: O76290