Atomistry » Chlorine » PDB 4iij-4io2 » 4ijp
Atomistry »
  Chlorine »
    PDB 4iij-4io2 »
      4ijp »

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: Sun Jul 21 16:46:29 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy