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 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
Canonical SMILES C1CN(CC2=C1C=CC(=C2)CNC(=O)C3=NC4=C(C5=C(S4)CS(=O)(=O)CC5)C(=O)N3)C6=C(C(=O)C6=O)N
InChI 1S/C24H21N5O6S2/c25-17-18(20(31)19(17)30)29-5-3-12-2-1-11(7-13(12)9-29)8-26-23(33)21-27-22(32)16-14-4-6-37(34,35)10-15(14)36-24(16)28-21/h1-2,7H,3-6,8-10,25H2,(H,26,33)(H,27,28,32)
InChIKey QHDIXGPUTSAIJX-UHFFFAOYSA-N
PubChem Compound ID 25144971
Drug Binding Sites of Target  Top
PDB ID: 3DPE      Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Method X-ray diffraction Resolution 1.60 Å Mutation No [1]
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
4.710
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
Residue
Distance (Å)
TYR216
3.049
PRO217
2.792
ASN218
3.235
TYR219
3.299
ALA220
2.751
PHE221
3.841
ARG222
2.855
THR224
3.506
ASN226
3.469
TYR227
3.010
SER228
2.926
PRO230
3.329
PDB ID: 3DPF      Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
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
3.872
ILE159
3.534
LEU160
2.706
ALA161
2.955
PHE192
4.927
LEU193
3.244
VAL194
3.967
HIS197
3.294
GLU198
3.429
GLY212
4.182
ALA213
3.699
LEU214
3.193
MET215
4.905
Residue
Distance (Å)
TYR216
2.943
PRO217
3.150
ASN218
3.155
TYR219
3.241
ALA220
2.756
PHE221
3.741
ARG222
2.937
THR224
3.452
ASN226
2.946
TYR227
2.996
SER228
2.836
LEU229
4.946
PRO230
3.422
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.

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