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Chlorine in PDB 8dnj: Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76
Enzymatic activity of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76
All present enzymatic activity of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76:
3.6.5.2;
3.6.5.2;
Protein crystallography data
The structure of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76, PDB code: 8dnj
was solved by
C.Mohr,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 30.00 / 1.81 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 37.594, 112.162, 57.821, 90, 96.8, 90 |
| R / Rfree (%) | 23.9 / 28.9 |
Other elements in 8dnj:
The structure of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76 also contains other interesting chemical elements:
| Fluorine | (F) | 3 atoms |
| Magnesium | (Mg) | 3 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76
(pdb code 8dnj). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76, PDB code: 8dnj:
Jump to Chlorine binding site number: 1; 2; 3;
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76, PDB code: 8dnj:
Jump to Chlorine binding site number: 1; 2; 3;
Chlorine binding site 1 out of 3 in 8dnj
Go back to
Chlorine Binding Sites List in 8dnj
Chlorine binding site 1 out
of 3 in the Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76 within 5.0Å range:
|
Chlorine binding site 2 out of 3 in 8dnj
Go back to
Chlorine Binding Sites List in 8dnj
Chlorine binding site 2 out
of 3 in the Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76 within 5.0Å range:
|
Chlorine binding site 3 out of 3 in 8dnj
Go back to
Chlorine Binding Sites List in 8dnj
Chlorine binding site 3 out
of 3 in the Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of Human Kras G12C Covalently Bound with Astrazeneca WO2020/178282A1 Compound 76 within 5.0Å range:
|
Reference:
K.Zhu,
C.Li,
K.Y.Wu,
C.Mohr,
X.Li,
B.Lanman.
Modeling Receptor Flexibility in the Structure-Based Design of Kras G12C Inhibitors. J.Comput.Aided Mol.Des. V. 36 591 2022.
ISSN: ESSN 1573-4951
PubMed: 35930206
DOI: 10.1007/S10822-022-00467-0
Page generated: Sun Jul 13 10:51:27 2025
ISSN: ESSN 1573-4951
PubMed: 35930206
DOI: 10.1007/S10822-022-00467-0
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