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Zinc in PDB 5jnc: Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide

Enzymatic activity of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide

All present enzymatic activity of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide, PDB code: 5jnc was solved by Z.Chen, A.Waheed, E.Di Cera, W.S.Sly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.775, 123.796, 151.400, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.8

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide (pdb code 5jnc). 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 For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide, PDB code: 5jnc:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5jnc

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Zinc binding site 1 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:15.6
occ:1.00
 N2 A:6LH302 1.9 28.3 1.0
NE2 A:HIS96 2.2 13.6 1.0
NE2 A:HIS94 2.2 18.6 1.0
ND1 A:HIS119 2.2 13.9 1.0
S1 A:6LH302 2.9 34.7 1.0
O5 A:6LH302 3.0 31.8 1.0
CD2 A:HIS94 3.0 17.1 1.0
CE1 A:HIS119 3.0 13.8 1.0
CD2 A:HIS96 3.1 13.7 1.0
CE1 A:HIS96 3.2 13.4 1.0
CG A:HIS119 3.3 14.0 1.0
CE1 A:HIS94 3.3 17.6 1.0
CB A:HIS119 3.7 14.1 1.0
OE1 A:GLU106 3.8 14.6 1.0
OG1 A:THR199 3.9 15.0 1.0
C14 A:6LH302 4.0 35.9 1.0
O6 A:6LH302 4.0 31.2 1.0
CG A:HIS94 4.2 16.7 1.0
NE2 A:HIS119 4.2 13.3 1.0
CG A:HIS96 4.3 13.8 1.0
ND1 A:HIS96 4.3 13.6 1.0
ND1 A:HIS94 4.3 17.2 1.0
CD2 A:HIS119 4.3 13.5 1.0
C13 A:6LH302 4.7 37.7 1.0
C15 A:6LH302 4.7 35.2 1.0
O A:HOH634 4.8 34.0 1.0
CD A:GLU106 4.9 14.5 1.0

Zinc binding site 2 out of 4 in 5jnc

Go back to Zinc Binding Sites List in 5jnc
Zinc binding site 2 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:15.1
occ:1.00
 N2 B:6LH302 1.9 28.1 1.0
NE2 B:HIS94 2.0 17.0 1.0
ND1 B:HIS119 2.1 14.6 1.0
NE2 B:HIS96 2.2 14.9 1.0
CE1 B:HIS94 2.9 16.5 1.0
O5 B:6LH302 2.9 26.9 1.0
S1 B:6LH302 2.9 28.6 1.0
CE1 B:HIS119 3.0 14.1 1.0
CD2 B:HIS94 3.0 17.6 1.0
CD2 B:HIS96 3.0 14.4 1.0
CE1 B:HIS96 3.2 14.9 1.0
CG B:HIS119 3.2 15.2 1.0
CB B:HIS119 3.6 16.0 1.0
OG1 B:THR199 3.9 13.2 1.0
C14 B:6LH302 4.0 33.1 1.0
OE1 B:GLU106 4.0 15.9 1.0
ND1 B:HIS94 4.0 16.7 1.0
O6 B:6LH302 4.1 25.3 1.0
NE2 B:HIS119 4.1 13.9 1.0
CG B:HIS94 4.1 16.3 1.0
CG B:HIS96 4.2 14.3 1.0
ND1 B:HIS96 4.3 15.0 1.0
CD2 B:HIS119 4.3 14.4 1.0
C15 B:6LH302 4.7 32.9 1.0
C13 B:6LH302 4.7 34.3 1.0
CD B:GLU106 4.9 15.6 1.0

Zinc binding site 3 out of 4 in 5jnc

Go back to Zinc Binding Sites List in 5jnc
Zinc binding site 3 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:15.3
occ:1.00
 N2 C:6LH302 2.0 29.4 1.0
NE2 C:HIS94 2.1 16.1 1.0
ND1 C:HIS119 2.1 14.6 1.0
NE2 C:HIS96 2.1 15.8 1.0
O5 C:6LH302 2.8 27.3 1.0
S1 C:6LH302 2.9 31.0 1.0
CD2 C:HIS94 2.9 16.5 1.0
CD2 C:HIS96 3.0 15.1 1.0
CE1 C:HIS119 3.0 14.5 1.0
CG C:HIS119 3.2 14.6 1.0
CE1 C:HIS94 3.2 16.6 1.0
CE1 C:HIS96 3.2 15.7 1.0
CB C:HIS119 3.6 15.2 1.0
OG1 C:THR199 3.8 15.4 1.0
C14 C:6LH302 4.0 31.6 1.0
OE1 C:GLU106 4.0 14.7 1.0
O6 C:6LH302 4.1 28.5 1.0
CG C:HIS94 4.1 16.6 1.0
NE2 C:HIS119 4.2 13.4 1.0
CG C:HIS96 4.2 14.9 1.0
ND1 C:HIS94 4.2 16.5 1.0
CD2 C:HIS119 4.3 14.3 1.0
ND1 C:HIS96 4.3 15.5 1.0
C13 C:6LH302 4.7 33.5 1.0
O C:HOH597 4.8 36.1 1.0
C15 C:6LH302 4.8 32.1 1.0
CD C:GLU106 4.9 15.7 1.0

Zinc binding site 4 out of 4 in 5jnc

Go back to Zinc Binding Sites List in 5jnc
Zinc binding site 4 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 4-Aminomethylbenzene Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:16.0
occ:1.00
 N2 D:6LH302 2.0 29.5 1.0
NE2 D:HIS94 2.1 15.5 1.0
ND1 D:HIS119 2.1 14.3 1.0
NE2 D:HIS96 2.2 15.0 1.0
O5 D:6LH302 2.8 28.6 1.0
S1 D:6LH302 2.9 31.3 1.0
CE1 D:HIS119 2.9 14.5 1.0
CE1 D:HIS94 3.1 15.8 1.0
CD2 D:HIS94 3.1 15.7 1.0
CE1 D:HIS96 3.1 15.4 1.0
CD2 D:HIS96 3.2 14.6 1.0
CG D:HIS119 3.2 14.1 1.0
CB D:HIS119 3.7 13.2 1.0
OG1 D:THR199 3.9 15.3 1.0
C14 D:6LH302 4.0 33.9 1.0
O6 D:6LH302 4.0 27.4 1.0
OE1 D:GLU106 4.1 13.8 1.0
NE2 D:HIS119 4.1 15.0 1.0
ND1 D:HIS94 4.2 16.6 1.0
CG D:HIS94 4.2 15.6 1.0
ND1 D:HIS96 4.2 15.3 1.0
CD2 D:HIS119 4.3 14.2 1.0
CG D:HIS96 4.3 14.5 1.0
O D:HOH611 4.7 39.7 1.0
C15 D:6LH302 4.7 33.1 1.0
C13 D:6LH302 4.7 37.7 1.0
CD D:GLU106 4.9 14.5 1.0

Reference:

A.Mickeviciute, D.D.Timm, M.Gedgaudas, V.Linkuviene, Z.Chen, A.Waheed, V.Michailoviene, A.Zubriene, A.Smirnov, E.Capkauskaite, L.Baranauskiene, J.Jachno, J.Revuckiene, E.Manakova, S.Grazulis, J.Matuliene, E.Di Cera, W.S.Sly, D.Matulis. Intrinsic Thermodynamics of High Affinity Inhibitor Binding to Recombinant Human Carbonic Anhydrase IV. Eur. Biophys. J. V. 47 271 2018.
ISSN: ISSN 1432-1017
PubMed: 28975383
DOI: 10.1007/S00249-017-1256-0
Page generated: Sun Oct 27 19:09:36 2024

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