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Fluorine in PDB 3du8: Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A

Enzymatic activity of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A

All present enzymatic activity of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A:
2.7.11.26;

Protein crystallography data

The structure of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A, PDB code: 3du8 was solved by R.T.Bossi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 82.599, 85.810, 178.043, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 24.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A (pdb code 3du8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A, PDB code: 3du8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3du8

Go back to Fluorine Binding Sites List in 3du8
Fluorine binding site 1 out of 2 in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F553

b:60.9
occ:1.00
F18 A:553553 0.0 60.9 1.0
C17 A:553553 1.4 57.2 1.0
C16 A:553553 2.4 48.9 1.0
C12 A:553553 3.1 46.3 1.0
C13 A:553553 3.5 45.2 1.0
O A:HOH610 3.6 38.2 1.0
CB A:GLN185 3.8 33.2 1.0
O A:GLN185 3.9 29.6 1.0
OD1 A:ASN186 4.0 33.9 1.0
C A:GLN185 4.4 31.3 1.0
C11 A:553553 4.5 43.4 1.0
N14 A:553553 4.6 43.1 1.0
CG A:GLN185 4.6 38.3 1.0
CA A:GLN185 4.7 32.4 1.0
CE A:LYS183 4.9 40.5 1.0

Fluorine binding site 2 out of 2 in 3du8

Go back to Fluorine Binding Sites List in 3du8
Fluorine binding site 2 out of 2 in the Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Gsk-3 Beta in Complex with Nms-869553A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F553

b:56.0
occ:1.00
F18 B:553553 0.0 56.0 1.0
C17 B:553553 1.4 53.7 1.0
C16 B:553553 2.4 48.9 1.0
C12 B:553553 3.0 48.9 1.0
O B:HOH616 3.0 46.6 1.0
C13 B:553553 3.5 47.0 1.0
O B:GLN185 3.9 30.6 1.0
CB B:GLN185 4.0 34.9 1.0
OD1 B:ASN186 4.4 38.3 1.0
O B:HOH642 4.4 46.8 1.0
CG B:GLN185 4.4 42.9 1.0
C11 B:553553 4.4 48.1 1.0
C B:GLN185 4.5 31.6 1.0
N14 B:553553 4.5 47.4 1.0
CA B:GLN185 4.9 33.4 1.0

Reference:

M.Menichincheri, A.Bargiotti, J.Berthelsen, J.A.Bertrand, R.Bossi, A.Ciavolella, A.Cirla, C.Cristiani, V.Croci, R.D'alessio, M.Fasolini, F.Fiorentini, B.Forte, A.Isacchi, K.Martina, A.Molinari, A.Montagnoli, P.Orsini, F.Orzi, E.Pesenti, D.Pezzetta, A.Pillan, I.Poggesi, F.Roletto, A.Scolaro, M.Tato, M.Tibolla, B.Valsasina, M.Varasi, D.Volpi, C.Santocanale, E.Vanotti. First CDC7 Kinase Inhibitors: Pyrrolopyridinones As Potent and Orally Active Antitumor Agents. 2. Lead Discovery. J.Med.Chem. V. 52 293 2009.
ISSN: ISSN 0022-2623
PubMed: 19115845
DOI: 10.1021/JM800977Q
Page generated: Wed Jul 31 18:05:29 2024

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