Structure of PDB 6ql0 Chain A Binding Site BS02

Receptor Information

>6ql0 Chain A (length=223) Species: 9913 (Bos taurus)

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN

Ligand information

• Ligand ID: J5K
• InChI: InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
• InChIKey: IWAABGNHPAYUJJ-SJORKVTESA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(nc3)N)N
  CACTVS 3.385: N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(N)nc3
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(nc3)N)N
  CACTVS 3.385: N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N)nc3
• Formula: C20 H25 N5 O2
• Name: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide;
  D-Phe-Pro-p-aminopyridine
• ChEMBL: CHEMBL4597222
• PDB chain: 6ql0 Chain A Residue 309

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ql0 Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative
• Resolution: 1.634 Å
• Binding residue (original residue number in PDB): H57 L99 W215 G219 C220
• Binding residue (residue number reindexed from 1): H40 L81 W193 G196 C197
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H40 D84 Q174 G175 D176 S177 G178
• Enzyme Commision number: 3.4.21.4: trypsin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6ql0, PDBe:6ql0, PDBj:6ql0
• PDBsum: 6ql0
• UniProt: P00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)