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Zinc in PDB 6uel: CPS1 Bound to Allosteric Inhibitor H3B-193

Enzymatic activity of CPS1 Bound to Allosteric Inhibitor H3B-193

All present enzymatic activity of CPS1 Bound to Allosteric Inhibitor H3B-193:
6.3.4.16;

Protein crystallography data

The structure of CPS1 Bound to Allosteric Inhibitor H3B-193, PDB code: 6uel was solved by N.A.Larsen, T.V.Nguyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 139.03 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 99.587, 132.342, 142.443, 90.00, 102.57, 90.00
R / Rfree (%) 17.2 / 20.9

Other elements in 6uel:

The structure of CPS1 Bound to Allosteric Inhibitor H3B-193 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the CPS1 Bound to Allosteric Inhibitor H3B-193 (pdb code 6uel). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the CPS1 Bound to Allosteric Inhibitor H3B-193, PDB code: 6uel:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6uel

Go back to Zinc Binding Sites List in 6uel
Zinc binding site 1 out of 2 in the CPS1 Bound to Allosteric Inhibitor H3B-193


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of CPS1 Bound to Allosteric Inhibitor H3B-193 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1601

b:23.2
occ:1.00
OD1 A:ASN315 2.1 19.4 1.0
OE1 A:GLN335 2.1 20.1 1.0
NE2 A:HIS337 2.1 17.7 1.0
OE2 A:GLU362 2.2 25.3 1.0
O A:HOH1752 2.3 21.6 1.0
OE1 A:GLU362 2.3 20.1 1.0
CD A:GLU362 2.6 21.9 1.0
CE1 A:HIS337 3.0 21.4 1.0
CG A:ASN315 3.1 20.0 1.0
CD A:GLN335 3.1 21.9 1.0
CD2 A:HIS337 3.2 17.5 1.0
CB A:ASN315 3.4 18.4 1.0
NE2 A:GLN335 3.5 22.9 1.0
CG A:GLN375 4.0 18.9 1.0
CG A:GLU362 4.1 19.3 1.0
OG1 A:THR360 4.1 19.7 1.0
ND1 A:HIS337 4.1 20.1 1.0
ND2 A:ASN355 4.2 20.9 1.0
CG A:HIS337 4.3 19.4 1.0
ND2 A:ASN315 4.3 19.5 1.0
CG A:GLN335 4.4 21.7 1.0
O A:ASN361 4.5 20.9 1.0
CB A:GLN375 4.8 18.6 1.0
CE A:MET311 4.8 23.9 1.0
CB A:GLN335 4.8 20.6 1.0
CA A:ASN315 4.9 18.7 1.0

Zinc binding site 2 out of 2 in 6uel

Go back to Zinc Binding Sites List in 6uel
Zinc binding site 2 out of 2 in the CPS1 Bound to Allosteric Inhibitor H3B-193


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of CPS1 Bound to Allosteric Inhibitor H3B-193 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1601

b:21.1
occ:1.00
OE1 B:GLN335 2.1 15.9 1.0
OD1 B:ASN315 2.1 20.6 1.0
OE2 B:GLU362 2.1 22.0 1.0
NE2 B:HIS337 2.2 19.0 1.0
O B:HOH1789 2.3 20.1 1.0
OE1 B:GLU362 2.4 21.4 1.0
CD B:GLU362 2.6 21.7 1.0
CE1 B:HIS337 3.1 18.4 1.0
CG B:ASN315 3.1 17.8 1.0
CD B:GLN335 3.1 15.6 1.0
CD2 B:HIS337 3.2 18.4 1.0
CB B:ASN315 3.4 16.3 1.0
NE2 B:GLN335 3.6 15.4 1.0
CG B:GLN375 4.0 18.6 1.0
CG B:GLU362 4.1 19.2 1.0
ND2 B:ASN355 4.1 17.8 1.0
OG1 B:THR360 4.2 21.1 1.0
ND1 B:HIS337 4.2 18.1 1.0
CG B:HIS337 4.3 19.0 1.0
ND2 B:ASN315 4.3 17.8 1.0
CG B:GLN335 4.4 14.2 1.0
O B:ASN361 4.4 20.3 1.0
CB B:GLN375 4.7 18.1 1.0
CB B:GLN335 4.8 14.7 1.0
CE B:MET311 4.8 22.3 1.0
CA B:ASN315 4.9 16.6 1.0

Reference:

S.Yao, T.V.Nguyen, A.Rolfe, A.A.Agrawal, J.Ke, S.Peng, F.Colombo, S.Yu, P.Bouchard, J.Wu, K.C.Huang, X.Bao, K.Omoto, A.Selvaraj, L.Yu, S.Ioannidis, F.H.Vaillancourt, P.Zhu, N.A.Larsen, D.M.Bolduc. Small Molecule Inhibition of CPS1 Activity Through An Allosteric Pocket. Cell Chem Biol 2020.
ISSN: ESSN 2451-9456
PubMed: 32017919
DOI: 10.1016/J.CHEMBIOL.2020.01.009
Page generated: Wed Dec 16 12:58:41 2020

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