Structure of PDB 4cld Chain B Binding Site BS02

Receptor Information

>4cld Chain B (length=250) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: JUO
• InChI: InChI=1S/C11H12N6S/c12-5-7-6-14-9-8(7)10(16-11(13)15-9)17-1-3-18-4-2-17/h6H,1-4H2,(H3,13,14,15,16)
• InChIKey: GKYUKOOTBHIFIT-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N
  CACTVS 3.385: Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3
  ACDLabs 12.01: N#Cc2c1c(nc(nc1nc2)N)N3CCSCC3
• Formula: C11 H12 N6 S
• Name: 2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• ChEMBL: CHEMBL3318491
• ZINC: ZINC000222799977
• PDB chain: 4cld Chain B Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cld Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.77 Å
• Binding residue (original residue number in PDB): F97 D161 Y174 V206 P210 W221
• Binding residue (residue number reindexed from 1): F96 D143 Y156 V188 P192 W203
• Annotation score: 1
• Binding affinity: MOAD: Ki=8.8uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D143 Y156 K160
• 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:4cld, PDBe:4cld, PDBj:4cld
• PDBsum: 4cld
• PubMed: 25007262
• UniProt: O76290