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Chlorine in PDB 4ijp: Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine

Enzymatic activity of Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine

All present enzymatic activity of Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine, PDB code: 4ijp was solved by I.Mechin, K.Haas, X.Chen, Y.Zhang, L.Mclean, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.61 / 2.25
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 52.140, 52.540, 79.130, 102.56, 105.25, 92.29
R / Rfree (%) 25 / 26.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine (pdb code 4ijp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine, PDB code: 4ijp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4ijp

Go back to Chlorine Binding Sites List in 4ijp
Chlorine binding site 1 out of 2 in the Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine


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 PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:0.6
occ:1.00
 CL A:1EH1101 0.0 0.6 1.0
CAE A:1EH1101 1.7 0.9 1.0
NAH A:1EH1101 2.7 0.9 1.0
CAB A:1EH1101 2.7 43.4 1.0
OG A:SER771 3.7 46.9 1.0
O A:SER771 3.8 38.8 1.0
CAF A:1EH1101 3.9 0.2 1.0
CAA A:1EH1101 4.0 0.6 1.0
SD A:MET772 4.2 46.2 1.0
C A:SER771 4.4 39.1 1.0
NH1 A:ARG703 4.4 73.9 1.0
CAC A:1EH1101 4.5 72.9 1.0
CB A:MET772 4.6 37.8 1.0
CB A:SER771 4.9 38.5 1.0
CA A:SER771 4.9 35.1 1.0
CG A:MET772 4.9 41.7 1.0
NH2 A:ARG703 5.0 74.5 1.0

Chlorine binding site 2 out of 2 in 4ijp

Go back to Chlorine Binding Sites List in 4ijp
Chlorine binding site 2 out of 2 in the Crystal Structure of Human PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine


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 PRPF4B Kinase Domain in Complex with 4-{5- [(2-Chloro-Pyridin-4-Ylmethyl)-Carbamoyl]-Thiophen-2-Yl}- Benzo[B]Thiophene-2-Carboxylic Acid Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1101

b:0.7
occ:1.00
 CL B:1EH1101 0.0 0.7 1.0
CAE B:1EH1101 1.7 0.4 1.0
NAH B:1EH1101 2.7 0.5 1.0
CAB B:1EH1101 2.7 55.4 1.0
OG B:SER771 3.3 49.5 1.0
O B:SER771 3.7 39.7 1.0
CAF B:1EH1101 3.9 0.2 1.0
CAA B:1EH1101 4.0 0.1 1.0
SD B:MET772 4.1 46.1 1.0
C B:SER771 4.2 39.9 1.0
NH1 B:ARG703 4.2 82.5 1.0
CB B:SER771 4.4 40.0 1.0
CB B:MET772 4.5 37.8 1.0
CAC B:1EH1101 4.5 74.8 1.0
CA B:SER771 4.6 36.3 1.0
OAP B:1EH1101 4.8 0.4 1.0
CG B:MET772 4.8 41.6 1.0
N B:MET772 4.9 35.8 1.0

Reference:

Q.Gao, I.Mechin, N.Kothari, Z.Guo, G.Deng, K.Haas, J.Mcmanus, D.Hoffmann, A.Wang, D.Wiederschain, J.Rocnik, W.Czechtizky, X.Chen, L.Mclean, H.Arlt, D.Harper, F.Liu, T.Majid, V.Patel, C.Lengauer, C.Garcia-Echeverria, B.Zhang, H.Cheng, M.Dorsch, S.M.Huang. Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches. J.Biol.Chem. V. 288 30125 2013.
ISSN: ISSN 0021-9258
PubMed: 24003220
DOI: 10.1074/JBC.M113.473348
Page generated: Sat Dec 12 10:45:58 2020

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