Structure of PDB 1bgo Chain A Binding Site BS01

Receptor Information
>1bgo 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 IDI10
InChIInChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyYCDHZDINQZLSRR-DNQXCXABSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(c1cccc(c1)c2ccccc2)C(=O)NCC(CNS(=O)(=O)c3ccccn3)O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](c1cccc(c1)c2ccccc2)C(=O)NC[C@H](CNS(=O)(=O)c3ccccn3)O
ACDLabs 10.04O=S(=O)(c1ncccc1)NCC(O)CNC(=O)C(c3cccc(c2ccccc2)c3)CC(C)C
CACTVS 3.341CC(C)C[C@@H](C(=O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3
CACTVS 3.341CC(C)C[CH](C(=O)NC[CH](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3
FormulaC26 H31 N3 O4 S
Name1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE
ChEMBL
DrugBankDB04244
ZINCZINC000003870500
PDB chain1bgo Chain A Residue 300 [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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PDB1bgo Crystal Structure of Human Osteoclast Cathepsin K Complex with E-64
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 D61 G65 G66 Y67 A137 N161 H162 W184
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 D61 G65 G66 Y67 A137 N161 H162 W184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.46,Ki=3.5nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1bgo, PDBe:1bgo, PDBj:1bgo
PDBsum1bgo
PubMed
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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