Zinc in PDB 7uaf: Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide)

Enzymatic activity of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide)

All present enzymatic activity of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide):
3.4.24.18;

Other elements in 7uaf:

The structure of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide) also contains other interesting chemical elements:

Calcium (Ca) 8 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide) (pdb code 7uaf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide), PDB code: 7uaf:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7uaf

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Zinc binding site 1 out of 4 in the Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn703

b:44.1
occ:1.00
 NE2 B:HIS165 1.8 32.5 1.0
NE2 B:HIS155 1.9 32.5 1.0
NE2 B:HIS159 1.9 30.6 1.0
O6 B:M6X701 2.4 43.1 1.0
CD2 B:HIS165 2.8 32.5 1.0
CD2 B:HIS155 2.8 32.5 1.0
CE1 B:HIS159 2.9 30.6 1.0
CE1 B:HIS165 2.9 32.5 1.0
CE1 B:HIS155 3.0 32.5 1.0
CD2 B:HIS159 3.0 30.6 1.0
N2 B:M6X701 3.6 43.1 1.0
O3 B:M6X701 3.8 43.1 1.0
CG B:HIS165 3.9 32.5 1.0
CG B:HIS155 4.0 32.5 1.0
C13 B:M6X701 4.0 43.1 1.0
ND1 B:HIS165 4.0 32.5 1.0
ND1 B:HIS155 4.0 32.5 1.0
ND1 B:HIS159 4.0 30.6 1.0
CG B:HIS159 4.1 30.6 1.0
OE2 B:GLU156 4.3 32.2 1.0
OH B:TYR214 4.3 34.9 1.0
CE1 B:TYR214 4.5 34.9 1.0
OE1 B:GLU156 4.8 32.2 1.0
C8 B:M6X701 4.8 43.1 1.0
CZ B:TYR214 4.8 34.9 1.0
CD B:GLU156 4.9 32.2 1.0
CE B:MET212 4.9 32.1 1.0

Zinc binding site 2 out of 4 in 7uaf

Go back to Zinc Binding Sites List in 7uaf
Zinc binding site 2 out of 4 in the Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn703

b:47.8
occ:1.00
 NE2 A:HIS165 1.9 32.9 1.0
NE2 A:HIS155 1.9 32.8 1.0
NE2 A:HIS159 1.9 31.0 1.0
O6 A:M6X701 2.5 43.7 1.0
CE1 A:HIS159 2.8 31.0 1.0
CD2 A:HIS165 2.9 32.9 1.0
CD2 A:HIS155 2.9 32.8 1.0
CE1 A:HIS155 2.9 32.8 1.0
CE1 A:HIS165 2.9 32.9 1.0
CD2 A:HIS159 3.0 31.0 1.0
N2 A:M6X701 3.7 43.7 1.0
O3 A:M6X701 3.8 43.7 1.0
ND1 A:HIS155 4.0 32.8 1.0
ND1 A:HIS159 4.0 31.0 1.0
CG A:HIS155 4.0 32.8 1.0
CG A:HIS165 4.0 32.9 1.0
ND1 A:HIS165 4.0 32.9 1.0
C13 A:M6X701 4.1 43.7 1.0
CG A:HIS159 4.1 31.0 1.0
OH A:TYR214 4.3 35.2 1.0
CE1 A:TYR214 4.4 35.2 1.0
OE2 A:GLU156 4.4 33.0 1.0
CZ A:TYR214 4.8 35.2 1.0
CE A:MET212 4.9 33.4 1.0
C8 A:M6X701 4.9 43.7 1.0
OE1 A:GLU156 4.9 33.0 1.0

Zinc binding site 3 out of 4 in 7uaf

Go back to Zinc Binding Sites List in 7uaf
Zinc binding site 3 out of 4 in the Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn703

b:63.0
occ:1.00
 NE2 C:HIS165 1.8 56.6 1.0
NE2 C:HIS155 1.9 49.6 1.0
NE2 C:HIS159 2.0 49.1 1.0
CD2 C:HIS165 2.7 56.6 1.0
CD2 C:HIS155 2.8 49.6 1.0
CE1 C:HIS159 2.9 49.1 1.0
CE1 C:HIS165 2.9 56.6 1.0
CE1 C:HIS155 3.0 49.6 1.0
O6 C:M6X701 3.0 59.0 1.0
CD2 C:HIS159 3.1 49.1 1.0
CG C:HIS165 3.8 56.6 1.0
ND1 C:HIS165 3.9 56.6 1.0
CG C:HIS155 4.0 49.6 1.0
ND1 C:HIS155 4.0 49.6 1.0
ND1 C:HIS159 4.1 49.1 1.0
O3 C:M6X701 4.1 59.0 1.0
N2 C:M6X701 4.2 59.0 1.0
CG C:HIS159 4.2 49.1 1.0
CE1 C:TYR214 4.2 58.3 1.0
OH C:TYR214 4.3 58.3 1.0
OE2 C:GLU156 4.5 49.3 1.0
C13 C:M6X701 4.5 59.0 1.0
CZ C:TYR214 4.7 58.3 1.0
OE1 C:GLU156 4.9 49.3 1.0

Zinc binding site 4 out of 4 in 7uaf

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Zinc binding site 4 out of 4 in the Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Human Meprin Alpha Inhibitory Complex with Compound 10D (N~3~,N~3~- Bis[(2H-1,3-Benzodioxol-5-Yl)Methyl]-N-Hydroxy-Beta-Alaninamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn703

b:53.0
occ:1.00
 NE2 D:HIS165 1.8 49.7 1.0
NE2 D:HIS155 1.9 43.2 1.0
NE2 D:HIS159 2.0 42.7 1.0
CD2 D:HIS165 2.8 49.7 1.0
CE1 D:HIS165 2.9 49.7 1.0
CD2 D:HIS155 2.9 43.2 1.0
CE1 D:HIS159 2.9 42.7 1.0
CE1 D:HIS155 2.9 43.2 1.0
CD2 D:HIS159 3.2 42.7 1.0
CG D:HIS165 3.9 49.7 1.0
ND1 D:HIS165 4.0 49.7 1.0
ND1 D:HIS155 4.0 43.2 1.0
CG D:HIS155 4.1 43.2 1.0
ND1 D:HIS159 4.1 42.7 1.0
CG D:HIS159 4.2 42.7 1.0
CE1 D:TYR214 4.3 52.5 1.0
OH D:TYR214 4.5 52.5 1.0
OE2 D:GLU156 4.6 44.0 1.0
CE D:MET212 4.8 49.0 1.0
CZ D:TYR214 4.9 52.5 1.0
OE1 D:GLU156 5.0 44.0 1.0

Reference:

C.Bayly-Jones, C.J.Lupton, C.Fritz, H.Venugopal, D.Ramsbeck, M.Wermann, C.Jager, A.De Marco, S.Schilling, D.Schlenzig, J.C.Whisstock. Helical Ultrastructure of the Metalloprotease Meprin Alpha in Complex with A Small Molecule Inhibitor. Nat Commun V. 13 6178 2022.
ISSN: ESSN 2041-1723
PubMed: 36261433
DOI: 10.1038/S41467-022-33893-7
Page generated: Sat Apr 8 03:59:37 2023

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