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Calcium in PDB 6rn8: RIP2 Kinase Catalytic Domain Complex with 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate

Enzymatic activity of RIP2 Kinase Catalytic Domain Complex with 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate

All present enzymatic activity of RIP2 Kinase Catalytic Domain Complex with 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate:
2.7.10.2; 2.7.11.1;

Protein crystallography data

The structure of RIP2 Kinase Catalytic Domain Complex with 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate, PDB code: 6rn8 was solved by M.A.Convery, P.A.Haile, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.19 / 2.69
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 132.060, 132.060, 107.480, 90.00, 90.00, 120.00
R / Rfree (%) 17.6 / 21.2

Calcium Binding Sites:

The binding sites of Calcium atom in the RIP2 Kinase Catalytic Domain Complex with 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate (pdb code 6rn8). 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 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate, PDB code: 6rn8:

Calcium binding site 1 out of 1 in 6rn8

Go back to Calcium Binding Sites List in 6rn8
Calcium binding site 1 out of 1 in the RIP2 Kinase Catalytic Domain Complex with 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate


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 2(4[(1,3BENZOTHIAZOL5YL) Amino]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)Oxy)Ethyl Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca401

b:61.8
occ:1.00
 O B:HOH505 2.4 41.6 1.0
O B:HOH610 2.5 54.3 1.0
O B:GLU112 2.5 50.0 1.0
O B:HOH518 2.6 54.1 1.0
O B:HOH511 2.6 54.9 1.0
O B:HOH620 3.3 58.7 1.0
C B:GLU112 3.7 49.1 1.0
CD B:PRO114 4.2 42.9 1.0
O B:LEU309 4.3 33.5 1.0
OE1 B:GLU112 4.4 86.1 1.0
O B:GLN308 4.5 40.1 1.0
CA B:GLU112 4.6 41.9 1.0
N B:TYR113 4.6 45.5 1.0
CA B:TYR113 4.7 43.5 1.0
O B:HOH503 4.7 45.6 1.0
O B:LYS310 4.8 39.9 1.0
CD B:GLU112 4.8 95.5 1.0
C B:LEU309 4.9 32.8 1.0
O B:THR111 4.9 51.0 1.0
CD1 B:TYR113 5.0 43.1 1.0

Reference:

P.A.Haile, L.N.Casillas, B.J.Votta, G.Z.Wang, A.K.Charnley, X.Dong, M.J.Bury, J.J.Romano, J.F.Mehlmann, B.W.King, K.F.Erhard, C.R.Hanning, D.B.Lipshutz, B.M.Desai, C.A.Capriotti, M.C.Schaeffer, S.B.Berger, M.K.Mahajan, M.A.Reilly, R.Nagilla, E.J.Rivera, H.H.Sun, J.K.Kenna, A.M.Beal, M.T.Ouellette, M.Kelly, G.Stemp, M.A.Convery, A.Vossenkamper, T.T.Macdonald, P.J.Gough, J.Bertin, R.W.Marquis. Discovery of A First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[D]Thiazol-5-Ylamino)-6-(Tert-Butylsulfonyl) Quinazolin-7-Yl)Oxy)Ethyl Dihydrogen Phosphate, For the Treatment of Inflammatory Diseases. J.Med.Chem. V. 62 6482 2019.
ISSN: ISSN 0022-2623
PubMed: 31265286
DOI: 10.1021/ACS.JMEDCHEM.9B00575
Page generated: Tue Jul 16 14:24:57 2024

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