Calcium in PDB 6ul8: RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide

Enzymatic activity of RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide

All present enzymatic activity of RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide:
2.7.10.2; 2.7.11.1;

Protein crystallography data

The structure of RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide, PDB code: 6ul8 was solved by L.M.Shewchuk, M.A.Convery, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.85 / 2.68
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 125.677, 125.677, 105.760, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 22

Calcium Binding Sites:

The binding sites of Calcium atom in the RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide (pdb code 6ul8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide, PDB code: 6ul8:

Calcium binding site 1 out of 1 in 6ul8

Go back to Calcium Binding Sites List in 6ul8
Calcium binding site 1 out of 1 in the RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of RIP2 Kinase Catalytic Domain Complex with (5S,6S,8R)-2- (Benzo[D]Thiazol-5-Yl)-6-Hydroxy-4,5,6,7,8,9-Hexahydro-5,8- Methanopyrazolo[1,5-A][1,3]Diazocine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca401

b:71.4
occ:1.00
 O B:HOH556 2.3 61.6 1.0
O B:HOH528 2.3 59.9 1.0
O B:HOH518 2.4 66.8 1.0
O B:HOH530 2.4 55.3 1.0
O B:GLU112 2.6 57.3 1.0
C B:GLU112 3.7 58.8 1.0
CD B:PRO114 4.3 55.8 1.0
CA B:GLU112 4.5 63.2 1.0
C B:LYS310 4.6 66.7 1.0
O B:LEU309 4.6 58.1 1.0
O B:LYS310 4.7 69.5 1.0
N B:TYR113 4.7 56.0 1.0
O B:THR111 4.7 62.0 1.0
O B:GLN308 4.8 56.6 1.0
CA B:TYR113 4.9 53.4 1.0

Reference:

C.D.Haffner, A.K.Charnley, C.J.Aquino, L.Casillas, M.A.Convery, J.A.Cox, M.A.Elban, N.C.Goodwin, P.J.Gough, P.A.Haile, T.V.Hughes, B.Knapp-Reed, C.Kreatsoulas, A.S.Lakdawala, H.Li, Y.Lian, D.Lipshutz, J.F.Mehlmann, M.Ouellette, J.Romano, L.Shewchuk, A.Shu, B.J.Votta, H.Zhou, J.Bertin, R.W.Marquis. Discovery of Pyrazolocarboxamides As Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors. Acs Med.Chem.Lett. V. 10 1518 2019.
ISSN: ISSN 1948-5875
PubMed: 31749904
DOI: 10.1021/ACSMEDCHEMLETT.9B00141
Page generated: Sat Dec 12 07:47:23 2020

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