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 T03500 Target Info
Target Name Matrix metalloproteinase-12 (MMP-12)
Synonyms Macrophage metalloelastase; Macrophage elastase; MME; ME; HME
Target Type Clinical trial Target
Gene Name MMP12
Biochemical Class Peptidase
UniProt ID
MMP12_HUMAN
Ligand General Information  Top
Ligand Name 3ts4 Ligand Info
Canonical SMILES C1=CC=C(C=C1)C2=CSC(=C2)C3=CC=C(C=C3)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
InChI 1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1
InChIKey MMIHYNVQXYWTFM-GOTSBHOMSA-N
PubChem Compound ID 46861563
Drug Binding Sites of Target  Top
PDB ID: 3TS4      Human MMP12 in complex with L-glutamate motif inhibitor
Method X-ray diffraction Resolution 1.59 Å Mutation Yes [1]
PDB Sequence
MGPVWRKHYI
114
TYRINNYTPD
124
MNREDVDYAI
134
RKAFQVWSNV
144
TPLKFSKINT
154

GMADILVVFA
164
RGAHGDDHAF
174
DGKGGILAHA
184
FGPGSGIGGD
194
AHFDEDEFWT
204

THSGGTNLFL
214
TAVHEIGHSL
224
GLGHSSDPKA
234
VMFPTYKYVD
244
INTFRLSADD
254

IRGIQSLYG
Residue
Distance (Å)
GLY179
3.936
ILE180
3.537
LEU181
2.740
ALA182
3.216
HIS183
3.661
LEU214
3.619
THR215
4.038
HIS218
3.190
GLU219
2.580
HIS222
3.329
HIS228
3.038
Residue
Distance (Å)
PRO232
3.238
LYS233
3.587
ALA234
3.303
VAL235
3.586
PHE237
3.410
PRO238
3.624
THR239
3.481
TYR240
3.658
LYS241
3.477
VAL243
4.050
PHE248
4.242
PDB ID: 3LIK      Human MMP12 in complex with non-zinc chelating inhibitor
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
PDB Sequence
MGPVWRKHYI
114
TYRINNYTPD
124
MNREDVDYAI
134
RKAFQVWSNV
144
TPLKFSKINT
154

GMADILVVFA
164
RGAHGDDHAF
174
DGKGGILAHA
184
FGPGSGIGGD
194
AHFDEDEFWT
204

THSGGTNLFL
214
TAVHEIGHSL
224
GLGHSSDPKA
234
VMFPTYKYVD
244
INTFRLSADD
254

IRGIQSLYG
Residue
Distance (Å)
GLY178
3.236
GLY179
2.733
ILE180
3.695
LEU181
2.697
ALA182
3.627
LEU214
3.794
THR215
3.781
HIS218
3.169
GLU219
3.255
PRO232
3.373
LYS233
2.807
Residue
Distance (Å)
ALA234
3.443
VAL235
3.700
PHE237
3.536
PRO238
3.035
THR239
3.241
TYR240
2.839
LYS241
2.630
TYR242
4.847
VAL243
3.700
PHE248
3.746
ARG249
4.918
References  Top
REF 1 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 2 Insights from selective non-phosphinic inhibitors of MMP-12 tailored to fit with an S1' loop canonical conformation. J Biol Chem. 2010 Nov 12;285(46):35900-9.

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