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 T53612 Target Info
Target Name Kallikrein-6 (KLK6)
Synonyms Zyme; Serine protease 9; Serine protease 18; SP59; Protease M; PRSS9; PRSS18; Neurosin; MSP; K6
Target Type Literature-reported Target
Gene Name KLK6
Biochemical Class Peptidase
UniProt ID
KLK6_HUMAN
Ligand General Information  Top
Ligand Name 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide Ligand Info
Canonical SMILES C1=CC=C(C=C1)C2=CN=C(N2)CNC3=CC(=C(C=C3)C(=N)N)OCC4=CN=CC=C4
InChI 1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
InChIKey ZDLCAMFQMDNCSU-UHFFFAOYSA-N
PubChem Compound ID 138115400
Drug Binding Sites of Target  Top
PDB ID: 6QFG      Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK144
Method X-ray diffraction Resolution 1.68 Å Mutation Yes [1]
PDB Sequence
LVHGGPCDKT
25
SHPYQAALYT
35
SGHLLCGGVL
46
IHPLWVLTAA
56
HCKKPNLQVF
66

LGKHNLGQQE
77
SSQEQSSVVR
87
AVIHPDYDAA
97
SHDQDIMLLR
107
LARPAKLSEL
117

IQPLPLERDC
128
SAQTTSCHIL
139
GWGKTADGDF
151
PDTIQCAYIH
161
LVSREECEHA
171

YPGQITQNML
181
CAGDEKYGKD
189
SCQGDSGGPL
199
VCGDHLRGLV
213
SWGNYPCGSK
222

EKPGVYTNVC
232
RYTNWIQKTI
242
QAK
Residue
Distance (Å)
HIS57
3.332
TYR94
3.824
ALA96
3.717
HIS99
3.610
ASP102
4.907
ASP189
2.882
SER190
3.024
CYS191
3.381
GLN192
4.107
SER195
2.937
VAL213
3.554
Residue
Distance (Å)
SER214
2.693
TRP215
3.242
GLY216
3.286
ASN217
2.991
TYR218
3.367
CYS220
3.455
GLY220A
4.732
GLY226
3.749
VAL227
4.594
TYR228
4.886
PDB ID: 6QFF      Crystal Structure of Human Kallikrein 6 in complex with GSK144
Method X-ray diffraction Resolution 1.64 Å Mutation Yes [1]
PDB Sequence
LVHGGPCDKT
25
SHPYQAALYT
35
SGHLLCGGVL
46
IHPLWVLTAA
56
HCKKPNLQVF
66

LGKHNLGQQE
77
SSQEQSSVVR
87
AVIHPDYDAA
97
SHDQDIMLLR
107
LARPAKLSEL
117

IQPLPLERDC
128
SAQTTSCHIL
139
GWGKTADGDF
151
PDTIQCAYIH
161
LVSREECEHA
171

YPGQITQNML
181
CAGDEKYGKD
189
SCQGDSGGPL
199
VCGDHLRGLV
213
SWGNIPCGSK
222

EKPGVYTNVC
232
RYTNWIQKTI
242
QA
Residue
Distance (Å)
HIS57
3.345
TYR94
3.810
ALA96
3.780
HIS99
3.529
ASP102
4.979
ASP189
3.032
SER190
3.024
CYS191
3.410
GLN192
3.596
GLY193
4.979
SER195
2.950
Residue
Distance (Å)
VAL213
3.551
SER214
2.756
TRP215
3.316
GLY216
3.287
ASN217
3.163
ILE218
3.534
CYS220
3.520
GLY220A
4.869
GLY226
3.783
VAL227
4.689
PDB ID: 6QFH      Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK144.
Method X-ray diffraction Resolution 1.65 Å Mutation Yes [1]
PDB Sequence
LVHGGPCDKT
25
SHPYQAALYT
35
SGHLLCGGVL
46
IHPLWVLTAA
56
HCKKPNLQVF
66

LGKHNLGQQE
77
SSQEQSSVVR
87
AVIHPDYDAA
97
SHDQDIMLLR
107
LARPAKLSEL
117

IQPLPLERDC
128
SAQTTSCHIL
139
GWGKTADGDF
151
PDTIQCAYIH
161
LVSREECEHA
171

YPGQITQNML
181
CAGDEKYGKD
189
SCQGDSGGPL
199
VCGDHLRGLV
213
SWGDYPCGSK
222

ERPGVYTNVC
232
RYTNWIQKTI
242
QA
Residue
Distance (Å)
HIS57
3.307
TYR94
3.854
ALA96
3.842
HIS99
3.568
ASP189
3.051
SER190
3.102
CYS191
3.570
GLN192
3.692
SER195
2.825
VAL213
3.558
Residue
Distance (Å)
SER214
2.758
TRP215
3.410
GLY216
3.396
ASP217
3.022
TYR218
3.583
CYS220
3.418
GLY220A
4.794
GLY226
3.848
VAL227
4.713
References  Top
REF 1 Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome. Acta Crystallogr F Struct Biol Commun. 2019 May 1;75(Pt 5):385-391.

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