Structure of PDB 3hha Chain D Binding Site BS01

Receptor Information

>3hha Chain D (length=220) Species: 9606 (Homo sapiens)

APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVK
MAKDRRNHCGIASAASYPTV

Ligand information

• Ligand ID: NOW
• InChI: InChI=1S/C21H29N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-9,11,13,16,22H,10,12H2,1-5H3,(H,23,27)(H,24,28)/b22-9+/t16-/m0/s1
• InChIKey: TVOGNNSPACVESK-QPCOYWRUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [H]N=CCNC(=O)C(Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
  OpenEye OEToolkits 1.5.0: [H]/N=C\CNC(=O)[C@H](Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
  CACTVS 3.341: Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
  CACTVS 3.341: Cn1nc(cc1C(=O)N[CH](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
  ACDLabs 10.04: O=C(c1cc(nn1C)C(C)(C)C)NC(C(=O)NCC=[N@H])Cc2cccc(c2)C
• Formula: C21 H29 N5 O2
• Name: Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide
• PDB chain: 3hha Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hha Dipeptidyl nitrile inhibitors of Cathepsin L.
• Resolution: 1.27 Å
• Binding residue (original residue number in PDB): G23 C25 G67 G68 L69 M70 A135 M161 D162
• Binding residue (residue number reindexed from 1): G23 C25 G67 G68 L69 M70 A135 M161 D162
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q19 C25 H163 N187
• Catalytic site (residue number reindexed from 1): Q19 C25 H163 N187
• Enzyme Commision number: 3.4.22.15: cathepsin L.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3hha, PDBe:3hha, PDBj:3hha
• PDBsum: 3hha
• PubMed: 19515558
• UniProt: P07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)