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Chlorine in PDB 6vei: Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor

Enzymatic activity of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor

All present enzymatic activity of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor:
1.1.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor, PDB code: 6vei was solved by A.Padyana, L.Jin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.51 / 2.10
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 117.213, 85.099, 96.663, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 19.5

Other elements in 6vei:

The structure of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor (pdb code 6vei). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor, PDB code: 6vei:

Chlorine binding site 1 out of 1 in 6vei

Go back to Chlorine Binding Sites List in 6vei
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor


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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Ag-881 (Vorasidenib) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:25.5
occ:1.00
 CL1 B:9UO502 0.0 25.5 1.0
C15 B:9UO502 1.8 19.1 1.0
N17 B:9UO502 2.7 18.9 1.0
C14 B:9UO502 2.8 19.8 1.0
OD1 B:ASP273 3.0 25.5 1.0
NE2 B:GLN277 3.6 17.5 1.0
CG B:ASP273 3.8 27.6 1.0
CA B:ASP273 3.9 16.8 1.0
C11 B:9UO502 3.9 16.9 1.0
CB B:ASP273 4.0 21.2 1.0
CE2 A:TYR272 4.0 20.3 1.0
C13 B:9UO502 4.0 21.7 1.0
CB B:VAL276 4.3 17.4 1.0
CD1 B:ILE251 4.3 17.1 1.0
OH A:TYR272 4.3 23.0 1.0
CG2 A:VAL276 4.4 29.9 1.0
CG1 B:ILE251 4.4 15.3 1.0
CG1 B:VAL276 4.5 19.6 1.0
C12 B:9UO502 4.5 17.7 1.0
O B:ASP273 4.5 19.1 1.0
CG2 B:VAL276 4.6 17.2 1.0
CZ A:TYR272 4.6 22.1 1.0
CE2 B:TYR272 4.7 24.1 1.0
CD2 B:TYR272 4.7 21.5 1.0
C B:ASP273 4.7 18.5 1.0
CD B:GLN277 4.8 25.5 1.0
N B:ASP273 4.8 17.5 1.0
CD2 A:TYR272 4.9 18.3 1.0
OD2 B:ASP273 4.9 32.1 1.0

Reference:

Z.Konteatis, E.Artin, B.Nicolay, K.Straley, A.K.Padyana, L.Jin, Y.Chen, R.Narayaraswamy, S.Tong, F.Wang, D.Zhou, D.Cui, Z.Cai, Z.Luo, C.Fang, H.Tang, X.Lv, R.Nagaraja, H.Yang, S.M.Su, Z.Sui, L.Dang, K.Yen, J.Popovici-Muller, P.Codega, C.Campos, I.K.Mellinghoff, S.Biller. Vorasidenib (Ag-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 For Treatment of Glioma Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.9B00509
Page generated: Mon Jul 29 16:16:04 2024

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