Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79155 | Target Info | |||
| Target Name | Kallikrein-7 (KLK7) | ||||
| Synonyms | hK7; Stratum corneum chymotryptic enzyme; Serine protease 6; SCCE; PRSS6; HSCCE | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | KLK7 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 6-methyl-2-oxo-2H-chromene-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Human kallikrein 7 with aromatic coumarinic ester compound 2 covalently bound to H57 | PDB:6SHI | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH67 LGSDTLGDRR 79 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 131 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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| Ligand Name: 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid | Ligand Info | |||||
| Structure Description | High resolution structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone | PDB:2QXI | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [2] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH66 LGSDTLGDRR 77 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 130 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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HIS41
4.872
CYS42
4.269
HIS57
1.502
CYS58
4.347
HIS99
3.755
LEU175
4.148
ALA190
3.425
CYS191
3.486
ASN192
3.628
GLY193
3.219
ASP194
3.702
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (S)-N2-(4-methoxyphenethyl)-N1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide | Ligand Info | |||||
| Structure Description | KALLIKREIN-7 IN COMPLEX WITH COMPOUND1 | PDB:5FAH | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH67 LGSDTLGDRR 79 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 131 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 NSMLCAGIPD 186A SKKNACNGDS195 GGPLVCRGTL209 QGLVSWGTFP219 CGQPNDPGVY228 TQVCKFTKWI 238 NDTMKKHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5VT or .5VT2 or .5VT3 or :35VT;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:149 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN39
3.421
LEU40
4.183
HIS41
2.821
CYS42
3.663
HIS57
3.468
CYS58
4.268
VAL149
3.929
PHE151
3.623
ASN189
3.991
ALA190
3.287
CYS191
3.654
ASN192
3.103
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| Ligand Name: (3-Iodophenyl) 6-methyl-2-oxochromene-3-carboxylate | Ligand Info | |||||
| Structure Description | Human kallikrein 7 with aromatic coumarinic ester compound 3 covalently bound to H57 | PDB:6SJU | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [1] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH67 LGSDTLGDRR 79 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 131 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LFW or .LFW2 or .LFW3 or :3LFW;style chemicals stick;color identity;select .A:57 or .A:94 or .A:99 or .A:214 or .A:215 or .A:216; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-Oxo-6-methyl-2H-1-benzopyran-3-carboxylic acid 3-chlorophenyl ester | Ligand Info | |||||
| Structure Description | Human kallikrein 7 with aromatic coumarinic ester compound 1 covalently bound to H57 | PDB:6SHH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH67 LGSDTLGDRR 79 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 131 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SH7 or .SH72 or .SH73 or :3SH7;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:151 or .A:192 or .A:193 or .A:195; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[[2-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]acetyl]amino]benzoic acid | Ligand Info | |||||
| Structure Description | Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one | PDB:5Y9L | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [4] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH67 LGSDTLGDRR 79 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 131 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8R3 or .8R32 or .8R33 or :38R3;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:57 or .A:99 or .A:102 or .A:149 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN39
4.409
LEU40
3.235
HIS41
3.293
HIS57
3.414
HIS99
3.665
ASP102
4.584
VAL149
4.580
PHE151
3.325
ASN189
3.860
ALA190
3.747
CYS191
3.313
ASN192
2.930
GLY193
3.369
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| Ligand Name: 2-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-N-(3-methylsulfonylphenyl)acetamide | Ligand Info | |||||
| Structure Description | Human kallikrein 7 in complex with 1,4-diazepane-7-one 1-acetamide derivative | PDB:5YJK | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH67 LGSDTLGDRR 79 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 131 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8VX or .8VX2 or .8VX3 or :38VX;style chemicals stick;color identity;select .A:40 or .A:41 or .A:57 or .A:99 or .A:102 or .A:149 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU40
3.295
HIS41
3.359
HIS57
3.451
HIS99
3.396
ASP102
4.418
VAL149
4.303
PHE151
3.503
ASN189
3.848
ALA190
3.438
CYS191
3.258
ASN192
3.013
GLY193
3.163
|
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| Ligand Name: L-Alanyl-N-[(1s,2r)-1-Benzyl-2-Hydroxypropyl]-L-Alaninamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 7 in Complex with Ala-Ala-Phe-chloromethylketone | PDB:2QXG | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
IIDGAPCARG
25 SHPWQVALLS35 GNQLHCGGVL46 VNERWVLTAA56 HCKMNEYTVH66 LGSDTLGDRR 77 AQRIKASKSF89 RHPGYSTQTH99 VNDLMLVKLN109 SQARLSSMVK119 KVRLPSRCEP 130 PGTTCTVSGW141 GTTTSPDVTF151 PSDLMCVDVK161 LISPQDCTKV171 YKDLLENSML 181 CAGIPDSKKN189 ACNGDSGGPL199 VCRGTLQGLV213 SWGTFPCGQP222 NDPGVYTQVC 232 KFTKWINDTM242 KKHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K7I or .K7I2 or .K7I3 or :3K7I;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:99 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Studies on the Inhibitory Binding Mode of Aromatic Coumarinic Esters to Human Kallikrein-Related Peptidase 7. J Med Chem. 2020 Jun 11;63(11):5723-5733. | ||||
| REF 2 | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7. Proc Natl Acad Sci U S A. 2007 Oct 9;104(41):16086-91. | ||||
| REF 3 | Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat Chem Biol. 2016 Dec;12(12):1105-1110. | ||||
| REF 4 | Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors. Bioorg Med Chem Lett. 2017 Dec 1;27(23):5272-5276. | ||||
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