Structure of PDB 3v94 Chain G Binding Site BS01

Receptor Information

>3v94 Chain G (length=334) Species: 5693 (Trypanosoma cruzi)

MISTRRLPPSIVQDTILAVVPPKSCAAIGTDVDLRDWGFDTFEVASRVPS
VLQSVAMHVALAWDFFASQEEAQKWAFLVAAVENNYRPNPYHNAIHAADV
LQGTFSLVSAAKPLMEHLTPLECKAAAFAALTHDVCHPGRTNAFLAAVQD
PVSFKFSGKGTLEQLHTATAFELLNVTEFDFTSSMDNASFLEFKNIVSHL
IGHTDMSLHSETVAKHGAKLSAGGFDCTCKEDRLEALSLLLHAADIGASS
RGVAIARKWLVILQEFADQAEDERRRGLPVTPGFETPSSVEKSQIPFLDF
FVIPTFDLLHQLFPSIEEPLHNLRKLRELYAAKA

Ligand information

• Ligand ID: WYQ
• InChI: InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)
• InChIKey: RGTRFWTZGHUUBF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c(OCC)cc3
  OpenEye OEToolkits 1.7.6: CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)OC(C)C
  CACTVS 3.370: CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NC(=O)OC(C)C
• Formula: C21 H27 N5 O6 S
• Name: propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
• ChEMBL: CHEMBL4557100
• ZINC: ZINC000072271711
• PDB chain: 3v94 Chain G Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3v94 TcrPDEC1 catalytic domain in complex with inhibitor wyq16
• Resolution: 2.33 Å
• Binding residue (original residue number in PDB): Y367 M482 F542 Q570 F573 F577
• Binding residue (residue number reindexed from 1): Y91 M206 F266 Q294 F297 F301
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.4.-

Gene Ontology

Molecular Function

• GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
• GO:0008081 phosphoric diester hydrolase activity

Biological Process

• GO:0007165 signal transduction

External links

• PDB: RCSB:3v94, PDBe:3v94, PDBj:3v94
• PDBsum: 3v94
• UniProt: Q53I60