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 MMI270 Ligand Info
Canonical SMILES CC(C)C(C(=O)NO)N(CC1=CN=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC
InChI 1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
InChIKey BSIZUMJRKYHEBR-QGZVFWFLSA-N
PubChem Compound ID 446504
Drug Binding Sites of Target  Top
PDB ID: 1JIZ      Crystal Structure Analysis of human Macrophage Elastase MMP-12
Method X-ray diffraction Resolution 2.60 Å Mutation No [1]
PDB Sequence
GFREMPGGPV
9
WRKHYITYRI
19
NNYTPDMNRE
29
DVDYAIRKAF
39
QVWSNVTPLK
49

FSKINTGMAD
59
ILVVFARGAH
69
GDFHAFDGKG
79
GILAHAFGPG
89
SGIGGDAHFD
99

EDEFWTTHSG
109
GTNLFLTAVH
119
EIGHSLGLGH
129
SSDPKAVMFP
139
TYKYVDINTF
149

RLSADDIRGI
159
QSLYGD
Residue
Distance (Å)
GLY80
4.069
ILE81
3.589
LEU82
2.722
ALA83
2.741
HIS84
4.114
ALA85
4.874
LEU115
4.077
THR116
3.598
HIS119
3.041
Residue
Distance (Å)
GLU120
2.369
HIS123
3.408
HIS129
2.821
VAL136
4.260
PHE138
4.746
PRO139
2.936
THR140
4.105
TYR141
3.703
PDB ID: 2W0D      Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [2]
PDB Sequence
GPVWRKHYIT
115
YRINNYTPDM
125
NREDVDYAIR
135
KAFQVWSNVT
145
PLKFSKINTG
155

MADILVVFAR
165
GAHGDFHAFD
175
GKGGILAHAF
185
GPGSGIGGDA
195
HFDEDEFWTT
205

HSGGTNLFLT
215
AVHAIGHSLG
225
LGHSSDPKAV
235
MFPTYKYVDI
245
NTFRLSADDI
255

RGIQSLYGH
Residue
Distance (Å)
GLY179
3.841
ILE180
3.528
LEU181
2.847
ALA182
2.736
HIS183
3.955
ALA184
4.735
LEU214
4.076
THR215
3.817
Residue
Distance (Å)
HIS218
3.065
HIS222
3.081
HIS228
2.805
VAL235
4.240
PHE237
4.637
PRO238
3.137
THR239
3.979
TYR240
3.667
References  Top
REF 1 Crystal structure of human macrophage elastase (MMP-12) in complex with a hydroxamic acid inhibitor. J Mol Biol. 2001 Sep 28;312(4):743-51.
REF 2 Does a fast nuclear magnetic resonance spectroscopy- and X-ray crystallography hybrid approach provide reliable structural information of ligand-protein complexes? A case study of metalloproteinases. J Med Chem. 2009 Mar 26;52(6):1712-22.

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