Structure of PDB 3c9e Chain A Binding Site BS02

Receptor Information

>3c9e Chain A (length=215) Species: 9606 (Homo sapiens)

APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM

Ligand information

• Ligand ID: ASG
• InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
• InChIKey: WHCJUIFHMJFEFZ-UIAUGNHASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
  ACDLabs 10.04: O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
  CACTVS 3.341: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
• Formula: C8 H15 N O9 S
• Name: 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
  2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
  N-acetyl-4-O-sulfo-beta-D-galactosamine;
  2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-galactose
• DrugBank: DB01872
• ZINC: ZINC000013513371
• PDB chain: 3c9e Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3c9e The crystal and molecular structures of a cathepsin K:chondroitin sulfate complex.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): R8 N190 L195
• Binding residue (residue number reindexed from 1): R8 N190 L195
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q19 C25 H162 N182
• Catalytic site (residue number reindexed from 1): Q19 C25 H162 N182
• Enzyme Commision number: 3.4.22.38: cathepsin K.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3c9e, PDBe:3c9e, PDBj:3c9e
• PDBsum: 3c9e
• PubMed: 18692071
• UniProt: P43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)