Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T08856 | Target Info | |||
| Target Name | Matrix metalloproteinase-8 (MMP-8) | ||||
| Synonyms | PMNL-CL; PMNL collagenase; Neutrophil collagenase; CLG1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MMP8 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Acetohydroxamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | PDB:3DPF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
|
||||||
| Ligand Name: Batimastat | Ligand Info | |||||
| Structure Description | COMPLEX OF BB94 WITH THE CATALYTIC DOMAIN OF MATRIX METALLOPROTEINASE-8 | PDB:1MMB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
|
||||||
| Ligand Name: 3-amino-azacyclotridecan-2-one | Ligand Info | |||||
| Structure Description | PROCARBOXYPEPTIDASE TERNARY COMPLEX | PDB:1KBC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
FMLTPGNPKW
88 ERTNLTYRIR98 NYTPQLSEAE108 VERAIKDAFE118 LWSVASPLIF128 TRISQGEADI 138 NIAFYQRDHG148 DNSPFDGPNG158 ILAHAFQPGQ168 GIGGDAHFDA178 EETWTNTSAN 188 YNLFLVAAHE198 FGHSLGLAHS208 SDPGALMYPN218 YAFRETSNYS228 LPQDDIDGIQ 238 AIYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RIN or .RIN2 or .RIN3 or :3RIN;style chemicals stick;color identity;select .A:157 or .A:158 or .A:159 or .A:160 or .A:189 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN NEUTROPHIL COLLAGENASE REVEALS LARGE S1' SPECIFICITY POCKET | PDB:1MNC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
GPKWERTNLT
115 YRIRNYTPQL125 SEAEVERAIK135 DAFELWSVAS145 PLIFTGISQG155 EADINIAFYQ 165 RDHGDGSPFD175 GPNGILAHAF185 QPGQGIGGDA195 HFDAEETWTN205 TSANYNLFLV 215 AAHEFGHSLG225 LAHSSDPGAL235 MYPNYAFRET245 SNYSLPQDDI255 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLH or .PLH2 or .PLH3 or :3PLH;style chemicals stick;color identity;select .A:179 or .A:180 or .A:181 or .A:182 or .A:183 or .A:184 or .A:210 or .A:215 or .A:218 or .A:219 or .A:222 or .A:228 or .A:237 or .A:238 or .A:239 or .A:240; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Formyl-2-hydroxy-5-methyl-hexanoic acid hydroxyamide | Ligand Info | |||||
| Structure Description | PROCARBOXYPEPTIDASE TERNARY COMPLEX | PDB:1KBC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
FMLTPGNPKW
88 ERTNLTYRIR98 NYTPQLSEAE108 VERAIKDAFE118 LWSVASPLIF128 TRISQGEADI 138 NIAFYQRDHG148 DNSPFDGPNG158 ILAHAFQPGQ168 GIGGDAHFDA178 EETWTNTSAN 188 YNLFLVAAHE198 FGHSLGLAHS208 SDPGALMYPN218 YAFRETSNYS228 LPQDDIDGIQ 238 AIYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HLE or .HLE2 or .HLE3 or :3HLE;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:216 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid | Ligand Info | |||||
| Structure Description | COMPLEX OF 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID (D-TIC DERIVATIVE) WITH T CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | PDB:1I76 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [5] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BSI or .BSI2 or .BSI3 or :3BSI;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:213 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
4.017
ILE159
3.681
LEU160
2.864
ALA161
3.161
HIS162
4.194
ALA163
4.968
LEU193
3.529
VAL194
4.030
HIS197
3.320
GLU198
2.622
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: {[(Biphenyl-4-Ylsulfonyl)amino]methanediyl}bis(Phosphonic Acid) | Ligand Info | |||||
| Structure Description | X-ray structure of the catalytic domain of MMP-8 with the inhibitor ML115 | PDB:4QKZ | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [6] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZK or .QZK2 or .QZK3 or :3QZK;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:213 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
4.298
ILE159
3.501
LEU160
2.550
ALA161
2.786
HIS162
3.388
ALA163
4.539
LEU193
3.627
VAL194
4.039
HIS197
3.236
GLU198
2.700
|
|||||
| Ligand Name: N-(3,4-dihydroxyphenyl)-4-phenylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the complex MMP-8/BF471 (catechol inhibitor) | PDB:5H8X | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [7] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5XT or .5XT2 or .5XT3 or :35XT;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4,5-dioxocyclohexen-1-yl)-4-phenylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the complex MMP-8/BF471 (catechol inhibitor) | PDB:5H8X | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [7] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FY or .7FY2 or .7FY3 or :37FY;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S)-1-{[(4'-Methoxy-1,1'-biphenyl-4-YL)sulfonyl]amino}-2-methylpropylphosphonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (S-enantiomer) | PDB:1ZS0 | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [8] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EIN or .EIN2 or .EIN3 or :3EIN;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:213 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
3.355
ILE159
3.322
LEU160
2.601
ALA161
3.269
HIS162
3.423
ALA163
4.372
LEU193
3.378
VAL194
3.756
HIS197
3.248
GLU198
2.532
HIS201
3.274
|
|||||
| Ligand Name: N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4h-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide | Ligand Info | |||||
| Structure Description | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | PDB:3DPE | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AXB or .AXB2 or .AXB3 or :3AXB;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:193 or .A:194 or .A:197 or .A:198 or .A:207 or .A:212 or .A:213 or .A:214 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:224 or .A:226 or .A:227 or .A:228 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
4.710
ILE159
2.911
LEU160
2.618
ALA161
2.950
LEU193
3.278
VAL194
4.043
HIS197
3.371
GLU198
3.135
HIS207
4.087
GLY212
4.041
ALA213
3.584
LEU214
3.183
MET215
4.759
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{2-[(4'-Cyano-1,1'-biphenyl-4-YL)oxy]ethyl}-N'-hydroxy-N-methylurea | Ligand Info | |||||
| Structure Description | Crystal structure of the complex between MMP-8 and a N-hydroxyurea inhibitor | PDB:1ZP5 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2NI or .2NI2 or .2NI3 or :32NI;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:213 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
4.527
ILE159
3.479
LEU160
3.176
ALA161
3.003
HIS162
4.042
ALA163
4.858
LEU193
3.698
VAL194
3.888
HIS197
3.420
GLU198
3.339
HIS201
3.738
|
|||||
| Ligand Name: (1R)-1-{[(4'-Methoxy-1,1'-biphenyl-4-YL)sulfonyl]amino}-2-methylpropylphosphonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (R-enantiomer) | PDB:1ZVX | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [8] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FIN or .FIN2 or .FIN3 or :3FIN;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:213 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
4.338
ILE159
3.349
LEU160
2.597
ALA161
2.938
HIS162
3.451
ALA163
4.470
LEU193
3.618
VAL194
3.913
HIS197
3.237
GLU198
2.868
HIS201
3.537
|
|||||
| Ligand Name: (5s)-5-(2-Amino-2-Oxoethyl)-4-Oxo-N-[(3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-6-Yl)methyl]-3,4,5,6,7,8-Hexahydro[1]benzothieno[2,3-D]pyrimidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | PDB:3DNG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
MLTPGNPKWE
89 RTNLTYRIRN99 YTPQLSEAEV109 ERAIKDAFEL119 WSVASPLIFT129 RISQGEADIN 139 IAFYQRDHGD149 NSPFDGPNGI159 LAHAFQPGQG169 IGGDAHFDAE179 ETWTNTSANY 189 NLFLVAAHEF199 GHSLGLAHSS209 DPGALMYPNY219 AFRETSNYSL229 PQDDIDGIQA 239 IYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AXA or .AXA2 or .AXA3 or :3AXA;style chemicals stick;color identity;select .A:119 or .A:160 or .A:161 or .A:192 or .A:193 or .A:194 or .A:197 or .A:198 or .A:213 or .A:214 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:224 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU119
4.756
LEU160
4.051
ALA161
4.708
PHE192
3.637
LEU193
3.238
VAL194
3.965
HIS197
3.506
GLU198
3.974
ALA213
3.397
LEU214
3.168
MET215
4.894
TYR216
2.915
PRO217
3.003
|
|||||
| Ligand Name: 2-Hydroxy-5-[4-(2-hydroxy-ethyl)-piperidin-1-YL]-5-phenyl-1H-pyrimidine-4,6-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of MMP8-Barbiturate Complex Reveals Mechanism for Collagen Substrate Recognition | PDB:1JJ9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BBT or .BBT2 or .BBT3 or :3BBT;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:216 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2r)-2-(Hydroxycarbamoyl)-4-Methylpentanoyl]-L-Alanylglycinamide | Ligand Info | |||||
| Structure Description | COMPLEX OF 1-HYDROXYLAMINE-2-ISOBUTYLMALONYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | PDB:1JAQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .01S or .01S2 or .01S3 or :301S;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2s)-2-Benzyl-3-Sulfanylpropanoyl]-L-Alanylglycinamide | Ligand Info | |||||
| Structure Description | COMPLEX OF 3-MERCAPTO-2-BENZYLPROPANOYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | PDB:1JAO | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0D3 or .0D32 or .0D33 or :30D3;style chemicals stick;color identity;select .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:188 or .A:189 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN157
4.484
GLY158
2.033
ILE159
3.594
LEU160
1.843
ALA161
3.091
HIS162
4.659
ALA163
4.948
ASN188
4.837
TYR189
3.135
LEU193
4.092
VAL194
3.716
|
|||||
| Ligand Name: N~2~-{3-[4-(5-Methylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamine | Ligand Info | |||||
| Structure Description | Human MMP8 in complex with L-glutamate motif inhibitor | PDB:3TT4 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [12] |
| PDB Sequence |
GNPKWERTNL
93 TYRIRNYTPQ103 LSEAEVERAI113 KDAFELWSVA123 SPLIFTRISQ133 GEADINIAFY 143 QRDHGDNSPF153 DGPNGILAHA163 FQPGQGIGGD173 AHFDAEETWT183 NTSANYNLFL 193 VAAHEFGHSL203 GLAHSSDPGA213 LMYPNYAFRE223 TSNYSLPQDD233 IDGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E1S or .E1S2 or .E1S3 or :3E1S;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
3.725
ILE159
3.640
LEU160
2.750
ALA161
3.298
HIS162
4.266
LEU193
3.748
VAL194
4.092
HIS197
3.276
GLU198
2.782
HIS201
3.486
HIS207
2.952
|
|||||
| Ligand Name: N-Benzyl-N~2~-[(2r)-2-(Hydroxycarbamoyl)-4-Methylpentanoyl]-L-Alpha-Asparagine | Ligand Info | |||||
| Structure Description | MMP8 WITH MALONIC AND ASPARTIC ACID BASED INHIBITOR | PDB:1A86 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ZB or .0ZB2 or .0ZB3 or :30ZB;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~1~-(3-Aminobenzyl)-N~2~-[(2r)-2-(Hydroxycarbamoyl)-4-Methylpentanoyl]-L-Aspartamide | Ligand Info | |||||
| Structure Description | MMP8 WITH MALONIC AND ASPARAGINE BASED INHIBITOR | PDB:1A85 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0DY or .0DY2 or .0DY3 or :30DY;style chemicals stick;color identity;select .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:189 or .A:193 or .A:194 or .A:197 or .A:198 or .A:201 or .A:207 or .A:214 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY158
2.021
ILE159
3.508
LEU160
1.792
ALA161
1.854
HIS162
3.342
ALA163
3.778
TYR189
3.790
LEU193
2.206
VAL194
2.817
HIS197
2.959
|
|||||
| Ligand Name: But-3-enyl-[5-(4-chloro-phenyl)-3,6-dihydro-[1,3,4]thiadiazin-2-ylidene]-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of MMP-8 complexed with a 6H-1,3,4-thiadiazine derived inhibitor | PDB:1JH1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [14] |
| PDB Sequence |
NPKWERTNLT
94 YRIRNYTPQL104 SEAEVERAIK114 DAFELWSVAS124 PLIFTRISQG134 EADINIAFYQ 144 RDHGDNSPFD154 GPNGILAHAF164 QPGQGIGGDA174 HFDAEETWTN184 TSANYNLFLV 194 AAHEFGHSLG204 LAHSSDPGAL214 MYPNYAFRET224 SNYSLPQDDI234 DGIQAIYG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JST or .JST2 or .JST3 or :3JST;style chemicals stick;color identity;select .A:151 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:197 or .A:198 or .A:201 or .A:207 or .A:217; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Extra binding region induced by non-zinc chelating inhibitors into the S1' subsite of matrix metalloproteinase 8 (MMP-8). J Med Chem. 2009 Feb 26;52(4):1040-9. | ||||
| REF 2 | Structure determination and analysis of human neutrophil collagenase complexed with a hydroxamate inhibitor. Biochemistry. 1995 Oct 31;34(43):14012-20. | ||||
| REF 3 | 1.8-A crystal structure of the catalytic domain of human neutrophil collagenase (matrix metalloproteinase-8) complexed with a peptidomimetic hydroxamate primed-side inhibitor with a distinct selectivity profile. Eur J Biochem. 1997 Jul 1;247(1):356-63. | ||||
| REF 4 | Structure of human neutrophil collagenase reveals large S1' specificity pocket. Nat Struct Biol. 1994 Feb;1(2):119-23. | ||||
| REF 5 | Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design. J Med Chem. 2000 Sep 7;43(18):3377-85. | ||||
| REF 6 | X-ray structure of the complex of the catalytic domain of MMP-8 and a bis-phosphonate inhibitor (ML115) | ||||
| REF 7 | Catechol-based matrix metalloproteinase inhibitors with additional antioxidative activity. J Enzyme Inhib Med Chem. 2016;31(sup4):25-37. | ||||
| REF 8 | Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates. J Med Chem. 2006 Feb 9;49(3):923-31. | ||||
| REF 9 | N-Hydroxyurea as zinc binding group in matrix metalloproteinase inhibition: mode of binding in a complex with MMP-8. Bioorg Med Chem Lett. 2006 Jan 1;16(1):20-4. | ||||
| REF 10 | The 1.8-A crystal structure of a matrix metalloproteinase 8-barbiturate inhibitor complex reveals a previously unobserved mechanism for collagenase substrate recognition. J Biol Chem. 2001 May 18;276(20):17405-12. | ||||
| REF 11 | X-ray structures of human neutrophil collagenase complexed with peptide hydroxamate and peptide thiol inhibitors. Implications for substrate binding and rational drug design. Eur J Biochem. 1995 Mar 15;228(3):830-41. | ||||
| REF 12 | Simple pseudo-dipeptides with a P2' glutamate: a novel inhibitor family of matrix metalloproteases and other metzincins. J Biol Chem. 2012 Aug 3;287(32):26647-56. | ||||
| REF 13 | Structure of malonic acid-based inhibitors bound to human neutrophil collagenase. A new binding mode explains apparently anomalous data. Protein Sci. 1998 Jun;7(6):1303-9. | ||||
| REF 14 | Structure-based design and synthesis of potent matrix metalloproteinase inhibitors derived from a 6H-1,3,4-thiadiazine scaffold. J Med Chem. 2001 Sep 27;44(20):3231-43. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.