Structure of PDB 3c9e Chain A Binding Site BS05

Receptor Information
>3c9e Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand IDASG
InChIInChI=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
InChIKeyWHCJUIFHMJFEFZ-UIAUGNHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
ACDLabs 10.04O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
FormulaC8 H15 N O9 S
Name2-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
ChEMBL
DrugBankDB01872
ZINCZINC000013513371
PDB chain3c9e Chain B Residue 6 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3c9e The crystal and molecular structures of a cathepsin K:chondroitin sulfate complex.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V5 D6 K10
Binding residue
(residue number reindexed from 1)		V5 D6 K10
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3c9e, PDBe:3c9e, PDBj:3c9e
PDBsum3c9e
PubMed18692071
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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