Structure of PDB 1vsn Chain A Binding Site BS01

Receptor Information
>1vsn 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]
APDSIDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKATGALLNLAP
QNLVDCVSENDGCGGGYMTNAFQYVQRNRGIDSEDAYPYVGQDESCMYNP
TGKAAKCRGYREIPEGNEAALKRAVAAVGPVSVAIDASLTSFQFYSAGVY
YDENCSSDALNHAVLAVGYGIQAGNKHWIIKNSWGESWGNAGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand IDNFT
InChIInChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
InChIKeyQPXXBNKMAHUXBB-PMACEKPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
CACTVS 3.341CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCCN)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F
ACDLabs 10.04O=S(=O)(N)c2ccc(c1ccc(cc1)C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCCN)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F
FormulaC22 H29 F3 N4 O3 S
NameN-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
ChEMBL
DrugBankDB08270
ZINCZINC000016051593
PDB chain1vsn Chain A Residue 283 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1vsn Identification of a potent and selective non-basic cathepsin K inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G23 C25 N60 D61 G64 G65 G66 Y67 N158
Binding residue
(residue number reindexed from 1)		G23 C25 N60 D61 G64 G65 G66 Y67 N161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,IC50=0.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
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
View graph for
Biological Process
External links
PDB RCSB:1vsn, PDBe:1vsn, PDBj:1vsn
PDBsum1vsn
PubMed16413777
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

[Back to BioLiP]