Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T11388 Target Info
Target Name Cathepsin K (CTSK)
Synonyms Cathepsin X; Cathepsin O2; Cathepsin O; CTSO2; CTSO
Target Type Clinical trial Target
Gene Name CTSK
Biochemical Class Peptidase
UniProt ID
CATK_HUMAN
Ligand General Information  Top
Ligand Name amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium Ligand Info
Canonical SMILES CC(C)CC(C(=O)NCCCC[NH+]=C(N)N)NC(=O)C(CC(=O)O)O
InChI 1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
InChIKey QPQNJAXBPHVASB-QWRGUYRKSA-O
PubChem Compound ID 5288145
Drug Binding Sites of Target  Top
PDB ID: 3C9E      Crystal structure of the cathepsin K : chondroitin sulfate complex.
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
APDSVDYRKK
10
GYVTPVKNQG
20
QCGSCWAFSS
30
VGALEGQLKK
40
KTGKLLNLSP
50

QNLVDCVSEN
60
DGCGGGYMTN
70
AFQYVQKNRG
80
IDSEDAYPYV
90
GQEESCMYNP
100

TGKAAKCRGY
110
REIPEGNEKA
120
LKRAVARVGP
130
VSVAIDASLT
140
SFQFYSKGVY
150

YDESCNSDNL
160
NHAVLAVGYG
170
IQKGNKHWII
180
KNSWGENWGN
190
KGYILMARNK
200

NNACGIANLA
210
SFPKM
Residue
Distance (Å)
GLN19
2.805
CYS22
4.047
GLY23
3.185
SER24
3.366
CYS25
1.815
TRP26
3.035
GLU59
2.924
ASN60
3.536
ASP61
3.848
GLY64
4.518
GLY65
3.248
Residue
Distance (Å)
GLY66
2.974
TYR67
3.706
MET68
4.214
ASN70
3.862
ALA134
3.778
LEU160
3.615
ASN161
3.525
HIS162
2.703
ALA163
4.289
TRP184
4.939
LEU209
3.939
PDB ID: 1ATK      CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
APDSVDYRKK
10
GYVTPVKNQG
20
QCGSCWAFSS
30
VGALEGQLKK
40
KTGKLLNLSP
50

QNLVDCVSEN
60
DGCGGGYMTN
70
AFQYVQKNRG
80
IDSEDAYPYV
90
GQEESCMYNP
100

TGKAAKCRGY
110
REIPEGNEKA
120
LKRAVARVGP
130
VSVAIDASLT
140
SFQFYSKGVY
150

YDESCNSDNL
160
NHAVLAVGYG
170
IQKGNKHWII
180
KNSWGENWGN
190
KGYILMARNK
200

NNACGIANLA
210
SFPKM
Residue
Distance (Å)
GLN19
2.947
CYS22
4.065
GLY23
3.004
SER24
3.313
CYS25
1.797
TRP26
3.250
GLU59
2.602
ASN60
3.165
ASP61
2.886
GLY64
4.979
GLY65
3.392
Residue
Distance (Å)
GLY66
2.831
TYR67
3.595
MET68
4.344
ASN70
4.109
ALA134
3.898
LEU160
3.491
ASN161
3.289
HIS162
2.953
ALA163
4.241
TRP184
4.868
LEU209
4.083
PDB ID: 3H7D      The crystal structure of the cathepsin K Variant M5 in complex with chondroitin-4-sulfate
Method X-ray diffraction Resolution 2.24 Å Mutation Yes [3]
PDB Sequence
APDSVDYREK
10
GYVTPVKNQG
20
QCGSCWAFSS
30
VGALEGQLKK
40
KTGKLLNLSP
50

QNLVDCVSEN
60
DGCGGGYMTN
70
AFQYVQKNRG
80
IDSEDAYPYV
90
GQEESCMYNP
100

TGKAAKCRGY
110
REIPEGNEKA
120
LKRAVARVGP
130
VSVAIDASLT
140
SFQFYSKGVY
150

YDESCNSDNL
160
NHAVLAVGYG
170
ESKGNKHWII
180
KNSWGENWGM
190
GGYIKMARNK
200

NNACGIANLA
210
SFPKM
Residue
Distance (Å)
GLN19
2.706
CYS22
3.870
GLY23
3.268
SER24
3.316
CYS25
1.821
TRP26
3.139
GLU59
2.747
ASN60
3.607
ASP61
3.709
GLY64
4.124
GLY65
3.148
Residue
Distance (Å)
GLY66
2.991
TYR67
3.652
MET68
4.224
ASN70
4.973
ALA134
3.599
LEU160
3.503
ASN161
3.510
HIS162
2.639
ALA163
4.076
TRP184
4.945
LEU209
4.168
References  Top
REF 1 The crystal and molecular structures of a cathepsin K:chondroitin sulfate complex. J Mol Biol. 2008 Oct 31;383(1):78-91.
REF 2 Crystal structure of human osteoclast cathepsin K complex with E-64. Nat Struct Biol. 1997 Feb;4(2):109-11.
REF 3 Structure-activity analysis of cathepsin K/chondroitin 4-sulfate interactions. J Biol Chem. 2011 Mar 18;286(11):8988-98.

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