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Zinc in PDB 4kp5: Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide, PDB code: 4kp5 was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.13 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.297, 74.157, 91.395, 90.00, 108.81, 90.00
R / Rfree (%) 17.7 / 21.6

Other elements in 4kp5:

The structure of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide (pdb code 4kp5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide, PDB code: 4kp5:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4kp5

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Zinc binding site 1 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.2
occ:1.00
 N19 A:E1F302 2.0 7.8 1.0
ND1 A:HIS117 2.0 7.3 1.0
NE2 A:HIS93 2.0 7.7 1.0
NE2 A:HIS91 2.1 7.0 1.0
CE1 A:HIS117 2.9 7.2 1.0
O17 A:E1F302 3.0 8.9 1.0
CE1 A:HIS93 3.0 8.0 1.0
S16 A:E1F302 3.0 9.3 1.0
CD2 A:HIS91 3.0 6.8 1.0
CD2 A:HIS93 3.1 5.9 1.0
CE1 A:HIS91 3.1 8.0 1.0
CG A:HIS117 3.1 6.5 1.0
CB A:HIS117 3.6 6.7 1.0
OE1 A:GLU104 3.8 7.9 1.0
OG1 A:THR198 3.9 7.6 1.0
NE2 A:HIS117 4.1 6.4 1.0
O18 A:E1F302 4.1 7.1 1.0
ND1 A:HIS93 4.1 7.6 1.0
CD2 A:HIS117 4.2 6.5 1.0
ND1 A:HIS91 4.2 8.0 1.0
CG A:HIS93 4.2 5.7 1.0
CG A:HIS91 4.2 8.5 1.0
C4 A:E1F302 4.2 10.4 1.0
C3 A:E1F302 4.2 8.1 1.0
CD A:GLU104 4.8 6.8 1.0
C2 A:EDO303 4.9 26.4 1.0

Zinc binding site 2 out of 4 in 4kp5

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Zinc binding site 2 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:5.9
occ:1.00
 N19 B:E1F302 1.9 8.7 1.0
NE2 B:HIS93 2.0 4.8 1.0
ND1 B:HIS117 2.1 5.6 1.0
NE2 B:HIS91 2.1 5.9 1.0
CE1 B:HIS117 2.9 7.3 1.0
O17 B:E1F302 2.9 7.8 1.0
S16 B:E1F302 3.0 7.5 1.0
CD2 B:HIS93 3.0 5.5 1.0
CD2 B:HIS91 3.1 5.9 1.0
CE1 B:HIS93 3.1 6.3 1.0
CE1 B:HIS91 3.1 6.1 1.0
CG B:HIS117 3.2 5.3 1.0
CB B:HIS117 3.6 5.0 1.0
OE1 B:GLU104 3.9 7.1 1.0
OG1 B:THR198 3.9 7.0 1.0
NE2 B:HIS117 4.1 5.6 1.0
O18 B:E1F302 4.1 5.7 1.0
ND1 B:HIS93 4.2 7.0 1.0
ND1 B:HIS91 4.2 5.5 1.0
CG B:HIS91 4.2 4.4 1.0
CG B:HIS93 4.2 7.1 1.0
CD2 B:HIS117 4.2 5.8 1.0
C3 B:E1F302 4.3 8.7 1.0
C4 B:E1F302 4.4 13.1 1.0
C2 B:EDO303 4.9 25.0 1.0
CD B:GLU104 4.9 5.6 1.0

Zinc binding site 3 out of 4 in 4kp5

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Zinc binding site 3 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:12.8
occ:1.00
 N19 C:E1F302 2.0 9.2 1.0
ND1 C:HIS117 2.0 16.2 1.0
NE2 C:HIS93 2.0 10.6 1.0
NE2 C:HIS91 2.0 10.8 1.0
O17 C:E1F302 2.8 15.7 1.0
CD2 C:HIS93 3.0 11.9 1.0
S16 C:E1F302 3.0 13.8 1.0
CE1 C:HIS91 3.0 13.6 1.0
CE1 C:HIS117 3.0 10.0 1.0
CG C:HIS117 3.0 8.9 1.0
CE1 C:HIS93 3.1 12.6 1.0
CD2 C:HIS91 3.1 16.2 1.0
CB C:HIS117 3.4 13.1 1.0
OE1 C:GLU104 3.8 11.9 1.0
OG1 C:THR198 3.9 9.6 1.0
O18 C:E1F302 4.1 12.7 1.0
ND1 C:HIS91 4.1 18.5 1.0
C3 C:E1F302 4.2 15.7 1.0
ND1 C:HIS93 4.2 12.6 1.0
CG C:HIS93 4.2 9.8 1.0
CG C:HIS91 4.2 17.0 1.0
NE2 C:HIS117 4.2 10.8 1.0
CD2 C:HIS117 4.2 10.3 1.0
C4 C:E1F302 4.3 18.2 1.0
CA C:HIS117 4.8 10.9 1.0
CD C:GLU104 4.8 11.6 1.0

Zinc binding site 4 out of 4 in 4kp5

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Zinc binding site 4 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:7.0
occ:1.00
 N19 D:E1F302 2.0 7.3 1.0
NE2 D:HIS91 2.0 6.5 1.0
ND1 D:HIS117 2.0 7.0 1.0
NE2 D:HIS93 2.0 6.3 1.0
CE1 D:HIS117 2.9 9.3 1.0
CD2 D:HIS91 3.0 8.5 1.0
O17 D:E1F302 3.0 7.9 1.0
S16 D:E1F302 3.0 8.9 1.0
CE1 D:HIS91 3.0 6.8 1.0
CE1 D:HIS93 3.0 8.4 1.0
CD2 D:HIS93 3.0 7.0 1.0
CG D:HIS117 3.2 6.2 1.0
CB D:HIS117 3.6 7.3 1.0
OE1 D:GLU104 3.9 8.9 1.0
OG1 D:THR198 4.0 6.9 1.0
NE2 D:HIS117 4.1 6.2 1.0
ND1 D:HIS91 4.1 7.5 1.0
O18 D:E1F302 4.1 7.7 1.0
CG D:HIS91 4.2 5.1 1.0
ND1 D:HIS93 4.2 7.6 1.0
CG D:HIS93 4.2 8.7 1.0
C3 D:E1F302 4.2 9.0 1.0
CD2 D:HIS117 4.2 8.3 1.0
C4 D:E1F302 4.3 14.0 1.0
C2 D:EDO303 4.9 23.4 1.0
CD D:GLU104 4.9 7.7 1.0

Reference:

E.Capkauskaite, A.Zubriene, A.Smirnov, J.Torresan, M.Kisonaite, J.Kazokaite, J.Gylyte, V.Michailoviene, V.Jogaite, E.Manakova, S.Grazulis, S.Tumkevicius, D.Matulis. Benzenesulfonamides with Pyrimidine Moiety As Inhibitors of Human Carbonic Anhydrases I, II, VI, VII, XII, and XIII Bioorg.Med.Chem. V. 21 6937 2013.
ISSN: ISSN 0968-0896
PubMed: 24103428
DOI: 10.1016/J.BMC.2013.09.029
Page generated: Sun Oct 27 01:20:59 2024

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