Atomistry » Zinc » PDB 5lcf-5llo » 5ll5
Atomistry »
  Zinc »
    PDB 5lcf-5llo »
      5ll5 »

Zinc in PDB 5ll5: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide, PDB code: 5ll5 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) 67.76 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.418, 73.962, 91.328, 90.00, 108.96, 90.00
R / Rfree (%) 16.4 / 19.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide (pdb code 5ll5). 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 Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide, PDB code: 5ll5:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5ll5

Go back to Zinc Binding Sites List in 5ll5
Zinc binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)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 Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:8.5
occ:1.00
 N10 A:6YH302 1.9 12.5 1.0
NE2 A:HIS93 2.0 8.5 1.0
NE2 A:HIS91 2.0 8.1 1.0
ND1 A:HIS117 2.0 8.7 1.0
CE1 A:HIS117 2.9 7.6 1.0
O8 A:6YH302 3.0 13.8 1.0
S7 A:6YH302 3.0 14.3 1.0
CE1 A:HIS93 3.0 8.0 1.0
CD2 A:HIS91 3.0 9.9 1.0
CD2 A:HIS93 3.0 7.0 1.0
CE1 A:HIS91 3.1 9.4 1.0
CG A:HIS117 3.1 7.5 1.0
CB A:HIS117 3.6 8.2 1.0
OE1 A:GLU104 3.8 10.3 1.0
OG1 A:THR198 3.9 8.9 1.0
NE2 A:HIS117 4.1 7.4 1.0
C1 A:6YH302 4.1 17.1 1.0
O9 A:6YH302 4.1 11.6 1.0
ND1 A:HIS93 4.1 8.9 1.0
CG A:HIS91 4.2 9.5 1.0
CG A:HIS93 4.2 7.9 1.0
CD2 A:HIS117 4.2 7.9 1.0
ND1 A:HIS91 4.2 9.9 1.0
C2 A:6YH302 4.7 20.9 1.0
C2 A:EDO304 4.7 25.3 1.0
CD A:GLU104 4.8 9.4 1.0
C6 A:6YH302 4.9 18.9 1.0
C1 A:EDO304 5.0 25.4 1.0

Zinc binding site 2 out of 4 in 5ll5

Go back to Zinc Binding Sites List in 5ll5
Zinc binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)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 Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:6.8
occ:1.00
 N10 B:6YH302 1.9 10.8 1.0
NE2 B:HIS91 2.0 6.1 1.0
NE2 B:HIS93 2.0 5.8 1.0
ND1 B:HIS117 2.0 6.2 1.0
CE1 B:HIS117 2.9 6.9 1.0
CD2 B:HIS91 3.0 6.9 1.0
O8 B:6YH302 3.0 10.8 1.0
S7 B:6YH302 3.0 10.3 1.0
CE1 B:HIS93 3.1 7.7 1.0
CE1 B:HIS91 3.1 6.9 1.0
CD2 B:HIS93 3.1 6.1 1.0
CG B:HIS117 3.2 6.5 1.0
CB B:HIS117 3.6 6.7 1.0
OE1 B:GLU104 3.9 8.5 1.0
OG1 B:THR198 4.0 7.7 1.0
NE2 B:HIS117 4.1 6.7 1.0
ND1 B:HIS91 4.2 6.9 1.0
O9 B:6YH302 4.2 9.5 1.0
C1 B:6YH302 4.2 11.0 1.0
CG B:HIS91 4.2 6.4 1.0
ND1 B:HIS93 4.2 6.7 1.0
CD2 B:HIS117 4.2 7.2 1.0
CG B:HIS93 4.2 6.3 1.0
C2 B:EDO304 4.5 15.5 1.0
C6 B:6YH302 4.7 13.9 1.0
C1 B:EDO304 4.8 15.3 1.0
C2 B:6YH302 4.8 13.3 1.0
CD B:GLU104 4.9 7.3 1.0

Zinc binding site 3 out of 4 in 5ll5

Go back to Zinc Binding Sites List in 5ll5
Zinc binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)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 Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:10.5
occ:1.00
 N10 C:6YH302 1.9 13.2 1.0
ND1 C:HIS117 2.0 10.8 1.0
NE2 C:HIS93 2.0 9.8 1.0
NE2 C:HIS91 2.0 10.7 1.0
CE1 C:HIS117 2.9 10.2 1.0
S7 C:6YH302 3.0 16.7 1.0
CE1 C:HIS93 3.0 10.8 1.0
CD2 C:HIS93 3.0 10.2 1.0
CE1 C:HIS91 3.0 11.5 1.0
O8 C:6YH302 3.0 16.1 1.0
CD2 C:HIS91 3.0 11.5 1.0
CG C:HIS117 3.1 9.2 1.0
CB C:HIS117 3.5 11.0 1.0
OE1 C:GLU104 3.8 10.7 1.0
OG1 C:THR198 3.9 9.7 1.0
O9 C:6YH302 4.1 13.2 1.0
NE2 C:HIS117 4.1 9.7 1.0
C1 C:6YH302 4.1 20.0 1.0
ND1 C:HIS91 4.2 12.5 1.0
ND1 C:HIS93 4.2 10.9 1.0
CG C:HIS91 4.2 11.7 1.0
CG C:HIS93 4.2 9.2 1.0
CD2 C:HIS117 4.2 10.4 1.0
C2 C:6YH302 4.4 28.1 1.0
C1 C:EDO303 4.6 38.1 1.0
CD C:GLU104 4.8 10.3 1.0
CA C:HIS117 5.0 10.3 1.0

Zinc binding site 4 out of 4 in 5ll5

Go back to Zinc Binding Sites List in 5ll5
Zinc binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)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 Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:7.2
occ:1.00
 N10 D:6YH302 1.9 13.1 0.5
N10 D:6YH302 1.9 8.4 0.5
NE2 D:HIS93 2.0 6.5 1.0
NE2 D:HIS91 2.0 7.0 1.0
ND1 D:HIS117 2.0 6.3 1.0
CE1 D:HIS117 2.9 7.0 1.0
CD2 D:HIS91 3.0 6.7 1.0
S7 D:6YH302 3.0 10.2 0.5
S7 D:6YH302 3.0 15.7 0.5
O8 D:6YH302 3.0 9.6 0.5
O8 D:6YH302 3.0 15.7 0.5
CD2 D:HIS93 3.0 6.8 1.0
CE1 D:HIS93 3.0 7.9 1.0
CE1 D:HIS91 3.1 7.0 1.0
CG D:HIS117 3.1 6.4 1.0
CB D:HIS117 3.6 7.2 1.0
OE1 D:GLU104 3.9 9.4 1.0
OG1 D:THR198 4.0 7.3 1.0
NE2 D:HIS117 4.1 6.3 1.0
O9 D:6YH302 4.1 8.6 0.5
C1 D:6YH302 4.2 18.4 0.5
CG D:HIS91 4.2 6.2 1.0
ND1 D:HIS91 4.2 7.6 1.0
ND1 D:HIS93 4.2 7.8 1.0
O9 D:6YH302 4.2 14.8 0.5
CD2 D:HIS117 4.2 7.1 1.0
C1 D:6YH302 4.2 11.4 0.5
CG D:HIS93 4.2 7.3 1.0
C2 D:EDO304 4.5 19.1 1.0
C6 D:6YH302 4.7 14.4 0.5
C6 D:6YH302 4.7 22.8 0.5
C1 D:EDO304 4.9 18.1 1.0
CD D:GLU104 4.9 8.5 1.0
C2 D:6YH302 5.0 22.9 0.5

Reference:

E.Capkauskaite, V.Linkuviene, A.Smirnov, G.Milinaviciute, D.Timm, A.Kasiliauskaite, E.Manakova, S.Grazulis, D.Matulis. Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect 2017.
ISSN: ESSN 2365-6549
DOI: 10.1002/SLCT.201700531
Page generated: Sun Oct 27 21:06:46 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy