Zinc in PDB 4a7b: MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22
Protein crystallography data
The structure of MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22, PDB code: 4a7b
was solved by
D.Hargreaves,
S.Gerhardt,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
72.02 /
2.20
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
135.854,
36.220,
95.568,
90.00,
131.10,
90.00
|
R / Rfree (%)
|
19.3 /
25.3
|
Other elements in 4a7b:
The structure of MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22 also contains other interesting chemical elements:
Zinc Binding Sites:
The binding sites of Zinc atom in the MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22
(pdb code 4a7b). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the
MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22, PDB code: 4a7b:
Jump to Zinc binding site number:
1;
2;
3;
4;
Zinc binding site 1 out
of 4 in 4a7b
Go back to
Zinc Binding Sites List in 4a7b
Zinc binding site 1 out
of 4 in the MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn1276
b:24.3
occ:1.00
|
O
|
A:HAE1273
|
1.8
|
28.0
|
1.0
|
NE2
|
A:HIS232
|
2.0
|
24.2
|
1.0
|
NE2
|
A:HIS226
|
2.1
|
17.5
|
1.0
|
NE2
|
A:HIS222
|
2.2
|
17.8
|
1.0
|
N
|
A:HAE1273
|
2.7
|
28.1
|
1.0
|
O2
|
A:HAE1273
|
2.7
|
35.5
|
1.0
|
CD2
|
A:HIS232
|
2.8
|
20.4
|
1.0
|
C2
|
A:HAE1273
|
2.9
|
33.5
|
1.0
|
CD2
|
A:HIS222
|
3.0
|
17.9
|
1.0
|
CE1
|
A:HIS226
|
3.1
|
17.6
|
1.0
|
CD2
|
A:HIS226
|
3.1
|
16.8
|
1.0
|
CE1
|
A:HIS232
|
3.2
|
22.7
|
1.0
|
CE1
|
A:HIS222
|
3.3
|
18.4
|
1.0
|
CG
|
A:HIS232
|
4.0
|
20.9
|
1.0
|
ND1
|
A:HIS232
|
4.2
|
23.4
|
1.0
|
C1
|
A:HAE1273
|
4.2
|
40.2
|
1.0
|
OE2
|
A:GLU223
|
4.2
|
18.7
|
1.0
|
ND1
|
A:HIS226
|
4.2
|
18.2
|
1.0
|
CG
|
A:HIS226
|
4.2
|
18.2
|
1.0
|
CG
|
A:HIS222
|
4.2
|
18.3
|
1.0
|
ND1
|
A:HIS222
|
4.3
|
17.9
|
1.0
|
C18
|
A:3W51000
|
4.7
|
26.3
|
1.0
|
OE1
|
A:GLU223
|
4.7
|
22.1
|
1.0
|
CE
|
A:MET240
|
4.8
|
17.2
|
1.0
|
CD
|
A:GLU223
|
4.8
|
20.3
|
1.0
|
O
|
A:HOH2086
|
5.0
|
39.2
|
1.0
|
C17
|
A:3W51000
|
5.0
|
25.5
|
1.0
|
CA
|
A:PRO242
|
5.0
|
23.9
|
1.0
|
|
Zinc binding site 2 out
of 4 in 4a7b
Go back to
Zinc Binding Sites List in 4a7b
Zinc binding site 2 out
of 4 in the MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn1278
b:24.2
occ:1.00
|
ND1
|
A:HIS200
|
2.0
|
21.6
|
1.0
|
NE2
|
A:HIS172
|
2.0
|
19.5
|
1.0
|
NE2
|
A:HIS187
|
2.0
|
27.6
|
1.0
|
OD2
|
A:ASP174
|
2.1
|
24.7
|
1.0
|
CE1
|
A:HIS187
|
2.6
|
25.9
|
1.0
|
CG
|
A:ASP174
|
2.9
|
25.1
|
1.0
|
CD2
|
A:HIS172
|
3.0
|
19.5
|
1.0
|
CE1
|
A:HIS200
|
3.0
|
20.9
|
1.0
|
CG
|
A:HIS200
|
3.0
|
21.5
|
1.0
|
CE1
|
A:HIS172
|
3.1
|
21.1
|
1.0
|
OD1
|
A:ASP174
|
3.2
|
23.5
|
1.0
|
CD2
|
A:HIS187
|
3.3
|
25.5
|
1.0
|
CB
|
A:HIS200
|
3.4
|
20.4
|
1.0
|
ND1
|
A:HIS187
|
3.9
|
26.2
|
1.0
|
O
|
A:TYR176
|
4.1
|
30.1
|
1.0
|
NE2
|
A:HIS200
|
4.1
|
20.3
|
1.0
|
CG
|
A:HIS172
|
4.1
|
20.6
|
1.0
|
ND1
|
A:HIS172
|
4.1
|
20.7
|
1.0
|
CD2
|
A:HIS200
|
4.2
|
21.5
|
1.0
|
CG
|
A:HIS187
|
4.2
|
24.5
|
1.0
|
CB
|
A:ASP174
|
4.4
|
24.6
|
1.0
|
CB
|
A:TYR176
|
4.5
|
35.4
|
1.0
|
CZ
|
A:PHE178
|
4.6
|
21.1
|
1.0
|
CE2
|
A:PHE178
|
4.6
|
21.6
|
1.0
|
CE1
|
A:PHE189
|
4.7
|
26.0
|
1.0
|
CA
|
A:HIS200
|
4.9
|
20.1
|
1.0
|
C
|
A:TYR176
|
4.9
|
30.2
|
1.0
|
O
|
A:HOH2058
|
5.0
|
25.4
|
1.0
|
O
|
A:HOH2062
|
5.0
|
29.9
|
1.0
|
|
Zinc binding site 3 out
of 4 in 4a7b
Go back to
Zinc Binding Sites List in 4a7b
Zinc binding site 3 out
of 4 in the MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1273
b:29.4
occ:1.00
|
NE2
|
B:HIS226
|
2.1
|
27.6
|
1.0
|
NE2
|
B:HIS222
|
2.1
|
24.9
|
1.0
|
NE2
|
B:HIS232
|
2.1
|
24.6
|
1.0
|
O
|
B:HAE1270
|
2.4
|
34.9
|
1.0
|
CD2
|
B:HIS222
|
3.0
|
23.4
|
1.0
|
CD2
|
B:HIS232
|
3.0
|
26.3
|
1.0
|
CD2
|
B:HIS226
|
3.0
|
25.1
|
1.0
|
N
|
B:HAE1270
|
3.0
|
44.1
|
1.0
|
CE1
|
B:HIS226
|
3.1
|
26.7
|
1.0
|
CE1
|
B:HIS222
|
3.1
|
24.1
|
1.0
|
CE1
|
B:HIS232
|
3.2
|
27.1
|
1.0
|
C2
|
B:HAE1270
|
3.9
|
46.8
|
1.0
|
CG
|
B:HIS222
|
4.2
|
24.1
|
1.0
|
CG
|
B:HIS232
|
4.2
|
26.8
|
1.0
|
ND1
|
B:HIS222
|
4.2
|
25.2
|
1.0
|
ND1
|
B:HIS226
|
4.2
|
27.1
|
1.0
|
CG
|
B:HIS226
|
4.2
|
25.8
|
1.0
|
ND1
|
B:HIS232
|
4.2
|
28.3
|
1.0
|
OE2
|
B:GLU223
|
4.4
|
25.7
|
1.0
|
O2
|
B:HAE1270
|
4.4
|
50.2
|
1.0
|
OE1
|
B:GLU223
|
4.7
|
25.2
|
1.0
|
C20
|
B:3W41000
|
4.7
|
31.9
|
1.0
|
CE
|
B:MET240
|
4.8
|
23.1
|
1.0
|
C21
|
B:3W41000
|
4.8
|
30.1
|
1.0
|
C1
|
B:HAE1270
|
4.8
|
40.4
|
1.0
|
CD
|
B:GLU223
|
4.9
|
26.6
|
1.0
|
O
|
B:HOH2070
|
5.0
|
28.4
|
1.0
|
|
Zinc binding site 4 out
of 4 in 4a7b
Go back to
Zinc Binding Sites List in 4a7b
Zinc binding site 4 out
of 4 in the MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of MMP13 in Complex with A Novel Selective Non Zinc Binding Inhibitor CMPD22 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1274
b:26.1
occ:1.00
|
NE2
|
B:HIS172
|
2.0
|
23.1
|
1.0
|
OD2
|
B:ASP174
|
2.1
|
24.7
|
1.0
|
NE2
|
B:HIS187
|
2.1
|
22.5
|
1.0
|
ND1
|
B:HIS200
|
2.1
|
22.3
|
1.0
|
CG
|
B:ASP174
|
2.9
|
25.9
|
1.0
|
CD2
|
B:HIS172
|
3.0
|
23.2
|
1.0
|
CE1
|
B:HIS187
|
3.0
|
23.8
|
1.0
|
CE1
|
B:HIS200
|
3.0
|
22.9
|
1.0
|
CE1
|
B:HIS172
|
3.0
|
24.8
|
1.0
|
OD1
|
B:ASP174
|
3.1
|
26.8
|
1.0
|
CD2
|
B:HIS187
|
3.1
|
23.2
|
1.0
|
CG
|
B:HIS200
|
3.2
|
22.9
|
1.0
|
CB
|
B:HIS200
|
3.6
|
22.6
|
1.0
|
NE2
|
B:HIS200
|
4.1
|
22.8
|
1.0
|
ND1
|
B:HIS172
|
4.1
|
24.6
|
1.0
|
CG
|
B:HIS172
|
4.2
|
24.5
|
1.0
|
ND1
|
B:HIS187
|
4.2
|
23.6
|
1.0
|
CD2
|
B:HIS200
|
4.2
|
22.4
|
1.0
|
CG
|
B:HIS187
|
4.3
|
23.6
|
1.0
|
CB
|
B:ASP174
|
4.3
|
24.7
|
1.0
|
O
|
B:TYR176
|
4.3
|
28.0
|
1.0
|
CZ
|
B:PHE178
|
4.5
|
23.8
|
1.0
|
CE2
|
B:PHE178
|
4.6
|
24.3
|
1.0
|
CE1
|
B:PHE189
|
4.7
|
27.0
|
1.0
|
O
|
B:HOH2056
|
4.8
|
22.1
|
1.0
|
CZ
|
B:PHE189
|
4.8
|
29.1
|
1.0
|
|
Reference:
C.De Savi,
A.D.Morley,
I.Nash,
G.Karoutchi,
K.Page,
A.Ting,
S.Gerhardt.
Lead Optimisation of Selective Non-Zinc Binding Inhibitors of MMP13. Part 2. Bioorg.Med.Chem.Lett. V. 22 271 2012.
ISSN: ISSN 0960-894X
PubMed: 22153941
DOI: 10.1016/J.BMCL.2011.11.034
Page generated: Sat Oct 26 19:04:38 2024
|