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Chlorine in PDB 2ok1: Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide

Enzymatic activity of Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide

All present enzymatic activity of Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide, PDB code: 2ok1 was solved by X.Xie, M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.88 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.255, 70.334, 107.488, 90.00, 90.00, 90.00
R / Rfree (%) 35.5 / 37.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide (pdb code 2ok1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide, PDB code: 2ok1:

Chlorine binding site 1 out of 1 in 2ok1

Go back to Chlorine Binding Sites List in 2ok1
Chlorine binding site 1 out of 1 in the Crystal Structure of JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide


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 JNK3 Bound to N-Benzyl-4-(4-(3-Chlorophenyl)-1H- Pyrazol-3-Yl)-1H-Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:65.2
occ:1.00
 CL1 A:33A1 0.0 65.2 1.0
C2 A:33A1 1.7 58.7 1.0
C7 A:33A1 2.7 56.1 1.0
C3 A:33A1 2.7 57.1 1.0
O A:HOH483 3.1 68.0 1.0
NZ A:LYS93 3.5 43.7 1.0
CD A:LYS93 3.6 40.8 1.0
CB A:ALA74 3.7 87.7 1.0
CD1 A:LEU206 4.0 31.1 1.0
C4 A:33A1 4.1 54.7 1.0
C6 A:33A1 4.1 51.8 1.0
CE A:LYS93 4.1 42.1 1.0
SD A:MET146 4.2 42.3 1.0
CB A:LEU206 4.3 35.7 1.0
CD2 A:LEU206 4.4 33.4 1.0
CG A:LEU206 4.5 34.9 1.0
CE A:MET146 4.6 42.9 1.0
C5 A:33A1 4.6 53.1 1.0
O A:LEU206 4.8 43.5 1.0
CG A:LYS93 4.9 38.7 1.0

Reference:

A.M.Aronov, C.Baker, G.W.Bemis, J.Cao, G.Chen, P.J.Ford, U.A.Germann, J.Green, M.R.Hale, M.Jacobs, J.W.Janetka, F.Maltais, G.Martinez-Botella, M.N.Namchuk, J.Straub, Q.Tang, X.Xie. Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole Erk Inhibitors. J.Med.Chem. V. 50 1280 2007.
ISSN: ISSN 0022-2623
PubMed: 17300186
DOI: 10.1021/JM061381F
Page generated: Sat Jul 20 09:34:38 2024

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