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 T34296 Target Info
Target Name Matrix metalloproteinase-13 (MMP-13)
Synonyms Matrix metalloproteinase 13; Collagenase-3; Collagenase 3
Target Type Clinical trial Target
Gene Name MMP13
Biochemical Class Peptidase
UniProt ID
MMP13_HUMAN
Ligand General Information  Top
Ligand Name WAY-151693 Ligand Info
Canonical SMILES CC1=C(C(=CC=C1)C(=O)NO)N(CC2=CN=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC
InChI 1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
InChIKey AINJYWXKBKRQSX-UHFFFAOYSA-N
PubChem Compound ID 4368
Drug Binding Sites of Target  Top
PDB ID: 1FLS      SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
TLKWSKMNLT
16
YRIVNYTPDM
26
THSEVEKAFK
36
KAFKVWSDVT
46
PLNFTRLHDG
56

IADIMISFGI
66
KEHGDFYPFD
76
GPSGLLAHAF
86
PPGPNYGGDA
96
HFDDDETWTS
106

SSKGYNLFLV
116
AAHEFGHSLG
126
LDHSKDPGAL
136
MFPIYTYTGK
146
SHFMLPDDDV
156

QGIQSLYG
Residue
Distance (Å)
GLY80
2.774
LEU81
2.534
LEU82
2.592
ALA83
3.330
HIS84
3.910
LEU115
2.609
VAL116
2.576
HIS119
2.435
GLU120
4.146
Residue
Distance (Å)
HIS123
3.084
HIS129
2.609
LEU136
3.954
PHE138
3.938
PRO139
2.710
ILE140
2.918
TYR141
1.889
THR142
3.588
PDB ID: 1FM1      SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
TLKWSKMNLT
16
YRIVNYTPDM
26
THSEVEKAFK
36
KAFKVWSDVT
46
PLNFTRLHDG
56

IADIMISFGI
66
KEHGDFYPFD
76
GPSGLLAHAF
86
PPGPNYGGDA
96
HFDDDETWTS
106

SSKGYNLFLV
116
AAHEFGHSLG
126
LDHSKDPGAL
136
MFPIYTYTGK
146
SHFMLPDDDV
156

QGIQSLYG
Residue
Distance (Å)
GLY80
2.608
LEU81
2.448
LEU82
2.624
ALA83
3.479
HIS84
3.961
LEU115
2.675
VAL116
2.895
HIS119
2.360
GLU120
4.198
Residue
Distance (Å)
HIS123
2.647
HIS129
2.558
LEU136
3.854
PHE138
4.072
PRO139
2.352
ILE140
3.270
TYR141
2.128
THR142
3.533
References  Top
REF 1 High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor. J Mol Biol. 2000 Sep 22;302(3):671-89.

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