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Chlorine in PDB 3uvc: MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin

Enzymatic activity of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin

All present enzymatic activity of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin:
3.4.24.65;

Protein crystallography data

The structure of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin, PDB code: 3uvc was solved by D.J.Derbyshire, H.Danielson, S.Nystrum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.49 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.746, 60.625, 58.403, 90.00, 103.10, 90.00
R / Rfree (%) 13 / 17.4

Other elements in 3uvc:

The structure of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin also contains other interesting chemical elements:

Calcium (Ca) 7 atoms
Zinc (Zn) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin (pdb code 3uvc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin, PDB code: 3uvc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 3uvc

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Chlorine binding site 1 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:23.9
occ:0.80
 N A:TYR121 3.2 12.7 1.0
O A:HOH602 3.2 52.3 1.0
NH1 A:ARG127 3.5 23.9 1.0
CA A:ASN120 3.7 11.9 1.0
O A:HOH603 3.7 50.3 1.0
CB A:ASN120 3.9 12.6 1.0
C A:ASN120 3.9 12.7 1.0
CB A:TYR121 4.2 13.2 1.0
CD2 A:TYR121 4.2 15.0 1.0
CA A:TYR121 4.2 13.1 1.0
O A:HOH436 4.3 21.4 1.0
O A:TYR121 4.3 16.7 1.0
CZ A:ARG127 4.5 23.0 1.0
O A:HOH520 4.6 35.5 1.0
CG A:TYR121 4.7 14.1 1.0
C A:TYR121 4.8 13.8 1.0
N A:ASN120 5.0 12.0 1.0

Chlorine binding site 2 out of 7 in 3uvc

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Chlorine binding site 2 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl310

b:35.7
occ:0.80
 O A:HOH609 3.1 39.6 0.5
O A:HOH449 3.2 19.9 1.0
O A:HOH410 3.7 18.0 1.0
CG A:LYS148 3.9 19.9 0.5
CB A:LYS148 4.0 16.9 0.5
CA A:LYS148 4.0 15.8 0.5
CA A:LYS148 4.0 15.8 0.5
OG A:SER142 4.0 14.0 0.5
CB A:LYS148 4.1 16.9 0.5
O A:LEU147 4.1 15.6 1.0
CB A:SER142 4.1 13.8 0.5
CG A:LYS148 4.1 19.9 0.5
CB A:SER142 4.1 13.2 0.5
OG A:SER142 4.1 15.2 0.5
O A:HOH533 4.3 20.3 0.5
O A:HOH427 4.4 23.4 1.0
N A:PHE149 4.9 14.2 1.0
NE2 A:GLN139 4.9 16.7 0.3
C A:LEU147 4.9 15.4 1.0
N A:LYS148 4.9 15.8 1.0
C A:LYS148 5.0 15.5 1.0
CD A:LYS148 5.0 23.1 0.5

Chlorine binding site 3 out of 7 in 3uvc

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Chlorine binding site 3 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl311

b:19.9
occ:0.50
 CL A:CL311 0.0 19.9 0.5
CL A:CL311 1.1 19.2 0.5
NH1 A:ARG135 2.9 26.7 0.5
N A:LYS151 3.2 13.6 1.0
O A:HOH525 3.3 53.4 0.5
CA A:SER150 3.7 14.0 0.7
CA A:SER150 3.7 14.3 0.3
CZ A:ARG135 3.8 27.6 1.0
NH2 A:ARG135 3.9 26.0 1.0
C A:SER150 3.9 13.8 1.0
O A:LYS151 4.0 16.2 1.0
OG A:SER150 4.0 17.5 0.3
CB A:LYS151 4.1 14.4 1.0
CA A:LYS151 4.1 13.8 1.0
CB A:SER150 4.2 14.0 0.7
CB A:SER150 4.3 14.5 0.3
OG A:SER150 4.4 15.9 0.7
O A:PHE149 4.4 15.4 1.0
C A:LYS151 4.5 14.2 1.0
O A:HOH646 4.6 22.3 0.5
O A:HOH524 4.6 50.7 1.0
O A:HOH525 4.6 51.5 0.5
N A:SER150 4.9 13.4 1.0

Chlorine binding site 4 out of 7 in 3uvc

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Chlorine binding site 4 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl311

b:19.2
occ:0.50
 CL A:CL311 0.0 19.2 0.5
CL A:CL311 1.1 19.9 0.5
NH1 A:ARG135 1.8 26.7 0.5
CZ A:ARG135 2.8 27.6 1.0
N A:LYS151 3.2 13.6 1.0
NH2 A:ARG135 3.2 26.0 1.0
O A:HOH646 3.6 22.3 0.5
CA A:SER150 3.8 14.0 0.7
CA A:SER150 3.8 14.3 0.3
CB A:LYS151 3.9 14.4 1.0
O A:PHE149 4.0 15.4 1.0
NE A:ARG135 4.0 26.9 1.0
O A:HOH525 4.0 53.4 0.5
C A:SER150 4.0 13.8 1.0
CA A:LYS151 4.1 13.8 1.0
CD A:ARG135 4.5 25.0 1.0
O A:LYS151 4.6 16.2 1.0
CB A:SER150 4.7 14.0 0.7
O A:HOH524 4.7 50.7 1.0
OG A:SER150 4.7 17.5 0.3
C A:PHE149 4.7 14.3 1.0
N A:SER150 4.8 13.4 1.0
CB A:SER150 4.8 14.5 0.3
C A:LYS151 4.8 14.2 1.0
OG A:SER150 4.9 15.9 0.7
OH A:TYR116 4.9 18.1 1.0

Chlorine binding site 5 out of 7 in 3uvc

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Chlorine binding site 5 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:14.4
occ:1.00
 ZN A:ZN306 2.2 13.8 0.9
O A:HOH412 3.2 12.8 1.0
N3 A:IMD307 3.4 14.7 0.9
ND1 B:HIS228 3.4 14.3 1.0
CB A:HIS172 3.6 13.3 1.0
C4 A:IMD307 3.6 16.9 0.9
ND1 A:HIS172 3.6 14.0 1.0
CB B:HIS228 3.8 13.6 1.0
CG2 A:ILE180 3.9 15.1 1.0
CD1 A:ILE180 3.9 17.5 1.0
C8 A:0D2314 4.0 16.5 1.0
CG B:HIS228 4.0 13.1 1.0
O A:HIS172 4.0 14.6 1.0
CG A:HIS172 4.1 13.0 1.0
CB A:HIS183 4.1 10.3 1.0
CA A:HIS172 4.1 12.5 1.0
CG A:HIS183 4.3 11.2 1.0
C A:HIS172 4.3 13.0 1.0
CG1 A:ILE180 4.4 16.0 1.0
CD2 A:HIS183 4.5 13.0 1.0
CE1 B:HIS228 4.6 13.9 1.0
C2 A:IMD307 4.7 17.2 0.9
C7 A:0D2314 4.7 16.6 1.0
O A:ALA173 4.8 13.2 1.0
CB A:ILE180 4.8 14.8 1.0
C9 A:0D2314 4.8 16.3 1.0
CE1 A:HIS172 4.9 14.9 1.0
CA B:HIS228 4.9 13.7 1.0
ND1 A:HIS183 5.0 13.7 1.0
C5 A:IMD307 5.0 18.6 0.9
N B:HIS228 5.0 13.6 1.0

Chlorine binding site 6 out of 7 in 3uvc

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Chlorine binding site 6 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:30.5
occ:0.80
 O B:HOH616 3.0 43.1 1.0
N B:TYR121 3.1 15.3 1.0
NH2 B:ARG127 3.5 39.4 1.0
CA B:ASN120 3.7 14.3 1.0
CB B:ASN120 3.8 14.5 1.0
C B:ASN120 3.9 14.8 1.0
CB B:TYR121 4.0 15.9 1.0
O B:HOH461 4.0 27.1 1.0
CA B:TYR121 4.1 15.7 1.0
CD2 B:TYR121 4.1 18.1 1.0
O B:TYR121 4.1 18.4 1.0
CZ B:ARG127 4.2 38.0 1.0
O B:HOH491 4.5 44.5 1.0
NH1 B:ARG127 4.5 39.3 1.0
CG B:TYR121 4.6 16.7 1.0
C B:TYR121 4.6 15.8 1.0
N B:ASN120 5.0 15.2 1.0

Chlorine binding site 7 out of 7 in 3uvc

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Chlorine binding site 7 out of 7 in the MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of MMP12 in A Complex with the Dimeric Adduct: 5-(5-Phenylhydantoin)-5- Phenylhydantoin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl310

b:25.7
occ:0.75
 O B:HOH463 3.1 27.9 1.0
N B:ARG110 3.1 16.9 1.0
O B:HOH617 3.7 48.4 1.0
CB B:ARG110 3.9 20.2 1.0
CE3 B:TRP109 3.9 14.9 1.0
CA B:ARG110 3.9 19.1 1.0
CD B:LYS111 4.0 20.7 1.0
CG B:LYS111 4.0 20.3 1.0
CA B:TRP109 4.1 15.3 1.0
C B:TRP109 4.1 16.6 1.0
C B:ARG110 4.2 19.5 1.0
CE B:LYS111 4.2 20.0 1.0
CG B:ARG110 4.3 24.8 1.0
N B:LYS111 4.3 20.1 1.0
O B:HOH552 4.3 44.9 1.0
CB B:TRP109 4.5 15.4 1.0
CZ3 B:TRP109 4.6 17.1 1.0
NZ B:LYS111 4.6 21.5 1.0
CB B:LYS111 4.7 21.1 1.0
O B:ARG110 4.8 21.7 1.0
CD2 B:TRP109 4.8 13.3 1.0

Reference:

H.Nordstrom, T.Gossas, D.J.Derbyshire, H.Danielson. Characterization of Fragments Interacting with Mmp-12 To Be Published.
Page generated: Sun Jul 21 06:32:38 2024

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