Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Human Kallikrein 6 (hK6) active form with benzamidine inhibitor at 1.56 A resolution | PDB:1LO6 | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [1] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLRQRE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SANTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 Q
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2R)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(1R)-4-(diaminomethylideneamino)-1-diphenoxyphosphorylbutyl]amino]-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide | Ligand Info | |||||
| Structure Description | Crystal structure of KLK6 in complex with compound 16a | PDB:7QFT | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [2] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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LEU41
3.230
CYS42
3.842
HIS57
2.883
TYR94
3.228
ALA96
3.853
HIS99
3.064
ASP102
4.207
TYR172
3.577
GLN175
4.357
ASP189
2.777
SER190
2.735
CYS191
3.544
GLN192
3.551
GLY193
2.639
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| Ligand Name: (2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of KLK6 in complex with compound 17a | PDB:7QFV | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [3] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD191 SCQGDSGGPL201 VCGDHLRGLV215 SWGNIPCGSK225 EKPGVYTNVC 235 RYTNWIQKTI245 QA
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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 .BQG or .BQG2 or .BQG3 or :3BQG;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:94 or .A:96 or .A:99 or .A:102 or .A:172 or .A:175 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:197 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:229 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU41
3.316
CYS42
3.635
HIS57
2.883
CYS58
4.761
TYR94
3.476
ALA96
4.159
HIS99
2.760
ASP102
4.445
TYR172
4.444
GLN175
3.337
ASP191
2.796
SER192
2.714
CYS193
3.501
GLN194
3.512
GLY195
2.646
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| Ligand Name: 2-{[4-(Aminomethyl)phenyl]carbamoyl}-1-[(1-Benzyl-1h-Imidazol-2-Yl)methyl]-3-Hydroxypyridinium | Ligand Info | |||||
| Structure Description | Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding Efficiency | PDB:4D8N | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [4] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .0HM or .0HM2 or .0HM3 or :30HM;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:99 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-carbamimidoylphenyl)-3-ethoxy-2-hydroxybenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 in complex with GSK3205388B | PDB:6QHA | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [5] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .J2Q or .J2Q2 or .J2Q3 or :3J2Q;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:60 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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:220A or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU41
3.778
CYS42
3.844
HIS57
3.310
CYS58
4.142
LYS60
4.831
ASP189
2.842
SER190
3.147
CYS191
3.550
GLN192
3.606
GLY193
4.333
SER195
2.578
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| Ligand Name: N-(4-carbamimidoylphenyl)-2-hydroxy-3-methoxybenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 in complex with GSK578724A | PDB:6QHB | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [5] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QAK
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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 .J2W or .J2W2 or .J2W3 or :3J2W;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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:220A 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
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LEU41
3.943
CYS42
3.920
HIS57
2.788
CYS58
4.777
ASP189
2.884
SER190
3.228
CYS191
3.658
GLN192
3.515
GLY193
4.843
SER195
2.577
VAL213
3.838
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| Ligand Name: n-(4-Carbamimidoyl-phenyl)-2-hydroxy-benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 in complex with GSK358180B | PDB:6QHC | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [5] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .135 or .1352 or .1353 or :3135;style chemicals stick;color identity;select .A:57 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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:220A or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-{[(3r)-3-{[(7-Methoxynaphthalen-2-Yl)sulfonyl](Thiophen-3-Ylmethyl)amino}-2-Oxopyrrolidin-1-Yl]methyl}thiophene-2-Carboximidamide | Ligand Info | |||||
| Structure Description | Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group | PDB:3VFE | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [4] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .0HL or .0HL2 or .0HL3 or :30HL;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:60 or .A:99 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:220A or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU40
3.169
LEU41
3.264
CYS42
3.359
HIS57
3.271
CYS58
4.149
LYS60
4.798
HIS99
4.142
PHE151
3.583
ASP189
2.952
SER190
2.899
CYS191
3.661
GLN192
3.140
GLY193
3.095
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| Ligand Name: 4-[(3S)-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A | PDB:6SKC | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [6] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNYPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .LH8 or .LH82 or .LH83 or :3LH8;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 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:220 or .A:220A or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[[(3S)-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A | PDB:6SKD | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [6] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNYPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .LH2 or .LH22 or .LH23 or :3LH2;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 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:220 or .A:220A 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
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LEU41
3.529
CYS42
3.337
HIS57
3.313
CYS58
4.340
ASP189
3.045
SER190
3.212
CYS191
3.947
GLN192
3.569
GLY193
2.772
ASP194
3.596
SER195
1.599
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| Ligand Name: (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A | PDB:6QH9 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [5] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .J3B or .J3B2 or .J3B3 or :3J3B;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 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
|
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| Ligand Name: (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A | PDB:6QH9 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [5] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .J2N or .J2N2 or .J2N3 or :3J2N;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 in complex with GSK144 | PDB:6QFF | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [7] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGNIPCGSK222 EKPGVYTNVC 232 RYTNWIQKTI242 QA
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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 .J08 or .J082 or .J083 or :3J08;style chemicals stick;color identity;select .A:57 or .A:94 or .A:96 or .A:99 or .A:102 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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:220A or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A | PDB:6SKB | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [6] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGDYPCGSK222 ERPGVYTNVC 232 RYTNWIQKTI242 QAK
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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 .RH5 or .RH52 or .RH53 or :3RH5;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A | PDB:6SKB | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [6] |
| PDB Sequence |
LVHGGPCDKT
25 SHPYQAALYT35 SGHLLCGGVL46 IHPLWVLTAA56 HCKKPNLQVF66 LGKHNLGQQE 77 SSQEQSSVVR87 AVIHPDYDAA97 SHDQDIMLLR107 LARPAKLSEL117 IQPLPLERDC 128 SAQTTSCHIL139 GWGKTADGDF151 PDTIQCAYIH161 LVSREECEHA171 YPGQITQNML 181 CAGDEKYGKD189 SCQGDSGGPL199 VCGDHLRGLV213 SWGDYPCGSK222 ERPGVYTNVC 232 RYTNWIQKTI242 QAK
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure and biochemical characterization of human kallikrein 6 reveals a | ||||
| REF 2 | Crystal structure of KLK6 in complex with compound 16a | ||||
| REF 3 | Crystal structure of KLK6 in complex with compound 17a | ||||
| REF 4 | Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group identified through virtual screening. Bioorg Med Chem Lett. 2012 Apr 1;22(7):2450-5. | ||||
| REF 5 | Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome. Bioorg Med Chem Lett. 2019 Mar 15;29(6):821-825. | ||||
| REF 6 | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg Med Chem Lett. 2019 Oct 15;29(20):126675. | ||||
| REF 7 | 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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