Structure of PDB 3c9e Chain A Binding Site BS01

Receptor Information

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

APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM

Ligand information

• Ligand ID: BDP
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-QIUUJYRFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.7.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.370: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(O)C(O)C1O
  CACTVS 3.370: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
• Formula: C6 H10 O7
• Name: beta-D-glucopyranuronic acid;
  beta-D-glucuronic acid;
  D-glucuronic acid;
  glucuronic acid
• ChEMBL: CHEMBL1159524
• DrugBank: DB03156
• ZINC: ZINC000004097543
• PDB chain: 3c9e Chain B Residue 1

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): N190 K191
• Binding residue (residue number reindexed from 1): N190 K191
• Annotation score: 4

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)