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 T98691 Target Info
Target Name HUMAN cathepsin L (CTSL)
Synonyms Major excreted protein; MEP; Cathepsin L1; CTSL1
Gene Name CTSL
Biochemical Class Peptidase
UniProt ID
CATL1_HUMAN
Ligand General Information  Top
Ligand Name (2s,4r)-1-[1-(4-Chlorophenyl)cyclopropyl]carbonyl-4-(2-Chlorophenyl)sulfonyl-N-[1-(Iminomethyl)cyclopropyl]pyrrolidine-2-Carboxamide Ligand Info
Canonical SMILES C1CC1(C2=CC=C(C=C2)Cl)C(=O)N3CC(CC3C(=O)NC4(CC4)C(N)S)S(=O)(=O)C5=CC=CC=C5Cl
InChI 1S/C25H27Cl2N3O4S2/c26-16-7-5-15(6-8-16)24(9-10-24)23(32)30-14-17(36(33,34)20-4-2-1-3-18(20)27)13-19(30)21(31)29-25(11-12-25)22(28)35/h1-8,17,19,22,35H,9-14,28H2,(H,29,31)/t17-,19+,22+/m1/s1
InChIKey WXYKUPNKQXSDFK-LZNRXBQRSA-N
PubChem Compound ID 49835942
Drug Binding Sites of Target  Top
PDB ID: 2YJC      CATHEPSIN L WITH A NITRILE INHIBITOR
Method X-ray diffraction Resolution 1.14 Å Mutation No [1]
PDB Sequence
APRSVDWREK
10
GYVTPVKNQG
20
QCGSCWAFSA
30
TGALEGQMFR
40
KTGRLISLSE
50

QNLVDCSGPQ
60
GNEGCNGGLM
70
DYAFQYVQDN
80
GGLDSEESYP
90
YEATEESCKY
100

NPKYSVANDT
110
GFVDIPKQEK
120
ALMKAVATVG
130
PISVAIDAGH
140
ESFLFYKEGI
150

YFEPDCSSED
160
MDHGVLVVGY
170
GFESTSDNNK
181
YWLVKNSWGE
191
EWGMGGYVKM
201

AKDRRNHCGI
211
ASAASYPTV
Residue
Distance (Å)
GLN19
2.991
CYS22
4.417
GLY23
2.839
SER24
3.469
CYS25
1.761
TRP26
2.583
GLY61
3.024
ASN62
3.392
GLU63
3.085
ASN66
4.111
GLY67
2.449
GLY68
2.497
Residue
Distance (Å)
LEU69
2.979
MET70
3.456
TYR72
3.368
VAL134
4.387
ALA135
2.739
ILE136
4.261
MET161
3.078
ASP162
2.886
HIS163
2.973
GLY164
3.135
TRP189
4.692
ALA214
3.445
PDB ID: 2XU1      CATHEPSIN L WITH A NITRILE INHIBITOR
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [2]
PDB Sequence
APRSVDWREK
10
GYVTPVKNQG
20
QCGSCWAFSA
30
TGALEGQMFR
40
KTGRLISLSE
50

QNLVDCSGPQ
60
GNEGCNGGLM
70
DYAFQYVQDN
80
GGLDSEESYP
90
YEATEESCKY
100

NPKYSVANDA
110
GFVDIPKQEK
120
ALMKAVATVG
130
PISVAIDAGH
140
ESFLFYKEGI
150

YFEPDCSSED
160
MDHGVLVVGY
170
GFENNKYWLV
185
KNSWGEEWGM
195
GGYVKMAKDR
205

RNHCGIASAA
215
SYPTV
Residue
Distance (Å)
GLN19
3.060
CYS22
4.439
GLY23
3.388
SER24
3.531
CYS25
1.841
TRP26
3.687
GLY61
2.992
ASN62
4.259
GLU63
3.655
ASN66
4.308
GLY67
3.254
GLY68
3.086
Residue
Distance (Å)
LEU69
3.408
MET70
3.543
TYR72
4.075
VAL134
4.420
ALA135
3.051
ILE136
4.692
MET161
3.368
ASP162
2.899
HIS163
3.270
GLY164
3.673
ALA214
3.554
References  Top
REF 1 Halogen bonding at the active sites of human cathepsin?L and MEK1 kinase: efficient interactions in different environments. ChemMedChem. 2011 Nov 4;6(11):2048-54.
REF 2 Systematic investigation of halogen bonding in protein-ligand interactions. Angew Chem Int Ed Engl. 2011 Jan 3;50(1):314-8.

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