Structure of PDB 4cm8 Chain B Binding Site BS02

Receptor Information

>4cm8 Chain B (length=251) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: IZ9
• InChI: InChI=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+
• InChIKey: GLTFAKRWNCSEKE-VOTSOKGWSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N
  CACTVS 3.385: Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N
  OpenEye OEToolkits 1.9.2: Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N
  OpenEye OEToolkits 1.9.2: Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N
  ACDLabs 12.01: N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N
• Formula: C16 H14 N6
• Name: (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• ChEMBL: CHEMBL3318214
• ZINC: ZINC000222800774
• PDB chain: 4cm8 Chain B Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cm8 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 M163 C168 Y174 W221
• Binding residue (residue number reindexed from 1): S94 F96 M146 C151 Y157 W204
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.35uM

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:4cm8, PDBe:4cm8, PDBj:4cm8
• PDBsum: 4cm8
• PubMed: 25007262
• UniProt: O76290