Structure of PDB 2fud Chain B Binding Site BS01

Receptor Information

>2fud Chain B (length=217) Species: 9606 (Homo sapiens)

LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSA
QNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ
YDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRS
GVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMAR
NKGNHCGIASFPSYPEI

Ligand information

• Ligand ID: CRL
• InChI: InChI=1S/C17H30N4O5SSi/c1-28(2,3)12-14(19-16(23)21-6-8-26-9-7-21)15(22)20-17(13-18)4-10-27(24,25)11-5-17/h14H,4-12H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: VASVHRZIUGJLOH-AWEZNQCLSA-N
• SMILES:
  CACTVS 3.341: C[Si](C)(C)C[CH](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N
  OpenEye OEToolkits 1.5.0: C[Si](C)(C)C[C@@H](C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CCOCC2
  CACTVS 3.341: C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N
  OpenEye OEToolkits 1.5.0: C[Si](C)(C)CC(C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CCOCC2
  ACDLabs 10.04: O=S2(=O)CCC(C#N)(NC(=O)C(NC(=O)N1CCOCC1)C[Si](C)(C)C)CC2
• Formula: C17 H30 N4 O5 S Si
• Name: N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE
• ZINC: ZINC000196111603
• PDB chain: 2fud Chain B Residue 998

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fud Human Cathepsin S with Inhibitor CRA-27566
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): G23 C25 G65 G66 F67 N158
• Binding residue (residue number reindexed from 1): G23 C25 G68 G69 F70 N163
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q19 C25 H159 N175
• Catalytic site (residue number reindexed from 1): Q19 C25 H164 N184
• Enzyme Commision number: 3.4.22.27: cathepsin S.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2fud, PDBe:2fud, PDBj:2fud
• PDBsum: 2fud
• UniProt: P25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)