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 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
MMP8_HUMAN
Ligand General Information  Top
Ligand Name 2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid Ligand Info
Canonical SMILES C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O
InChI 1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
InChIKey BNVMUDXGABBWGP-OAQYLSRUSA-N
PubChem Compound ID 444698
Drug Binding Sites of Target  Top
PDB ID: 1BZS      CRYSTAL STRUCTURE OF MMP8 COMPLEXED WITH HMR2909
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
FMLTPGNPKW
88
ERTNLTYRIR
98
NYTPQLSEAE
108
VERAIKDAFE
118
LWSVASPLIF
128

TRISQGEADI
138
NIAFYQRDHG
148
DNSPFDGPNG
158
ILAHAFQPGQ
168
GIGGDAHFDA
178

EETWTNTSAN
188
YNLFLVAAHE
198
FGHSLGLAHS
208
SDPGALMYPN
218
YAFRETSNYS
228

LPQDDIDGIQ
238
AIYGD
Residue
Distance (Å)
GLY158
4.240
ILE159
3.708
LEU160
2.796
ALA161
3.037
HIS162
4.155
LEU193
3.726
VAL194
4.142
HIS197
3.250
GLU198
2.649
HIS201
3.359
Residue
Distance (Å)
HIS207
2.853
ALA213
4.610
LEU214
3.110
TYR216
3.301
PRO217
2.882
ASN218
3.448
TYR219
3.569
ALA220
4.255
ARG222
3.985
PDB ID: 1I76      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)
Method X-ray diffraction Resolution 1.20 Å Mutation No [2]
PDB Sequence
MLTPGNPKWE
89
RTNLTYRIRN
99
YTPQLSEAEV
109
ERAIKDAFEL
119
WSVASPLIFT
129

RISQGEADIN
139
IAFYQRDHGD
149
NSPFDGPNGI
159
LAHAFQPGQG
169
IGGDAHFDAE
179

ETWTNTSANY
189
NLFLVAAHEF
199
GHSLGLAHSS
209
DPGALMYPNY
219
AFRETSNYSL
229

PQDDIDGIQA
239
IYG
Residue
Distance (Å)
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
Residue
Distance (Å)
HIS201
3.381
HIS207
2.973
ALA213
4.742
LEU214
3.206
TYR216
3.306
PRO217
3.025
ASN218
3.360
TYR219
3.441
ALA220
4.427
ARG222
3.688
References  Top
REF 1 Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field analysis and X-ray structure analysis. J Med Chem. 1999 Jun 3;42(11):1908-20.
REF 2 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.

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