Structure of PDB 4x6h Chain A Binding Site BS02

Receptor Information
>4x6h 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 IDI37
InChIInChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
InChIKeyNEJGUCSKQVFSJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(N)c(F)c2
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC#N)F)N
CACTVS 3.385Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC#N
FormulaC16 H19 F N4 O2
Name4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide
ChEMBLCHEMBL3605413
DrugBank
ZINCZINC000263620788
PDB chain4x6h Chain A Residue 302 [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]
PDB4x6h Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		C25 D61 G64 G65 G66 Y67 N161
Binding residue
(residue number reindexed from 1)		C25 D61 G64 G65 G66 Y67 N161
Annotation score1
Binding affinityMOAD: Ki=22nM
BindingDB: Ki=22nM
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
View graph for
Biological Process
External links
PDB RCSB:4x6h, PDBe:4x6h, PDBj:4x6h
PDBsum4x6h
PubMed26280490
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

[Back to BioLiP]