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Chlorine in PDB 2zmm: Crystal Structure of PTP1B-Inhibitor Complex

Enzymatic activity of Crystal Structure of PTP1B-Inhibitor Complex

All present enzymatic activity of Crystal Structure of PTP1B-Inhibitor Complex:
3.1.3.48;

Protein crystallography data

The structure of Crystal Structure of PTP1B-Inhibitor Complex, PDB code: 2zmm was solved by W.Xu, J.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.18 / 2.10
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.020, 88.020, 103.676, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 21.4

Other elements in 2zmm:

The structure of Crystal Structure of PTP1B-Inhibitor Complex also contains other interesting chemical elements:

Bromine (Br) 1 atom
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of PTP1B-Inhibitor Complex (pdb code 2zmm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of PTP1B-Inhibitor Complex, PDB code: 2zmm:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2zmm

Go back to Chlorine Binding Sites List in 2zmm
Chlorine binding site 1 out of 6 in the Crystal Structure of PTP1B-Inhibitor Complex


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 PTP1B-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:67.4
occ:1.00
 MG A:MG300 2.1 55.5 1.0
OE1 A:GLU130 2.7 35.4 1.0
CL A:CL303 3.0 88.8 1.0
CL A:CL304 3.1 64.0 1.0
CD A:LYS128 3.5 45.0 1.0
CE A:LYS128 3.6 54.0 1.0
CD A:GLU130 3.6 34.7 1.0
CL A:CL302 3.7 84.8 1.0
CG A:LYS128 3.7 38.4 1.0
OE2 A:GLU130 3.7 35.2 1.0
CL A:CL305 4.0 63.5 1.0
O A:HOH517 4.0 34.7 1.0
NZ A:LYS128 4.3 52.3 1.0
CB A:LYS128 4.3 35.1 1.0

Chlorine binding site 2 out of 6 in 2zmm

Go back to Chlorine Binding Sites List in 2zmm
Chlorine binding site 2 out of 6 in the Crystal Structure of PTP1B-Inhibitor Complex


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 PTP1B-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:84.8
occ:1.00
 MG A:MG300 2.9 55.5 1.0
CL A:CL303 3.5 88.8 1.0
CL A:CL301 3.7 67.4 1.0
CL A:CL304 3.7 64.0 1.0

Chlorine binding site 3 out of 6 in 2zmm

Go back to Chlorine Binding Sites List in 2zmm
Chlorine binding site 3 out of 6 in the Crystal Structure of PTP1B-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of PTP1B-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:88.8
occ:1.00
 MG A:MG300 2.2 55.5 1.0
CL A:CL305 3.0 63.5 1.0
CL A:CL301 3.0 67.4 1.0
CL A:CL302 3.5 84.8 1.0
CL A:CL304 4.1 64.0 1.0
CE A:LYS128 4.9 54.0 1.0

Chlorine binding site 4 out of 6 in 2zmm

Go back to Chlorine Binding Sites List in 2zmm
Chlorine binding site 4 out of 6 in the Crystal Structure of PTP1B-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of PTP1B-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:64.0
occ:1.00
 MG A:MG300 1.9 55.5 1.0
OE2 A:GLU130 2.7 35.2 1.0
CL A:CL301 3.1 67.4 1.0
CD A:GLU130 3.5 34.7 1.0
CL A:CL305 3.6 63.5 1.0
OE1 A:GLU130 3.6 35.4 1.0
CL A:CL302 3.7 84.8 1.0
OE1 A:GLU129 3.8 33.9 1.0
CL A:CL303 4.1 88.8 1.0
CD A:GLU129 4.5 32.5 1.0
CB A:GLU129 4.6 33.2 1.0
N A:GLU129 4.7 33.9 1.0
CG A:GLU130 4.8 31.3 1.0
N A:GLU130 4.9 32.5 1.0
O A:HOH517 5.0 34.7 1.0

Chlorine binding site 5 out of 6 in 2zmm

Go back to Chlorine Binding Sites List in 2zmm
Chlorine binding site 5 out of 6 in the Crystal Structure of PTP1B-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of PTP1B-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:63.5
occ:1.00
 OE1 A:GLU129 2.6 33.9 1.0
MG A:MG300 2.7 55.5 1.0
CL A:CL303 3.0 88.8 1.0
CL A:CL304 3.6 64.0 1.0
CD A:GLU129 3.6 32.5 1.0
OE2 A:GLU129 3.9 34.2 1.0
O A:HOH583 3.9 51.5 1.0
CL A:CL301 4.0 67.4 1.0
CG A:LYS128 4.2 38.4 1.0
CA A:LYS128 4.3 35.0 1.0
N A:GLU129 4.4 33.9 1.0
O A:GLN127 4.4 34.0 1.0
CB A:LYS128 4.6 35.1 1.0
OE2 A:GLU147 4.8 59.5 1.0
OE2 A:GLU130 4.9 35.2 1.0
C A:LYS128 4.9 30.7 1.0
CG A:GLU129 4.9 32.1 1.0

Chlorine binding site 6 out of 6 in 2zmm

Go back to Chlorine Binding Sites List in 2zmm
Chlorine binding site 6 out of 6 in the Crystal Structure of PTP1B-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of PTP1B-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:55.8
occ:1.00
 O A:HOH546 2.7 47.0 1.0
O A:HIS54 2.8 31.5 1.0
C A:HIS54 3.7 31.3 1.0
CA A:HIS54 3.8 28.3 1.0
O A:HOH447 3.8 42.9 1.0
CB A:HIS54 3.9 28.3 1.0
O A:HOH398 4.4 34.1 1.0
O A:HOH384 4.4 35.0 1.0
ND1 A:HIS54 4.8 27.7 1.0
CG A:HIS54 4.9 29.2 1.0
N A:SER55 4.9 27.0 1.0

Reference:

Z.-K.Wan, J.Lee, R.Hotchandani, A.Moretto, E.Binnun, D.P.Wilson, S.J.Kirincich, B.C.Follows, M.Ipek, W.Xu, D.Joseph-Mccarthy, Y.-L.Zhang, M.Tam, D.V.Erbe, J.F.Tobin, W.Li, S.Y.Tam, T.S.Mansour, J.Wu. Structure-Based Optimization of Protein Tyrosine Phosphatase-1 B Inhibitors: Capturing Interactions with Arginine 24 Chemmedchem V. 3 1525 2008.
ISSN: ISSN 1860-7179
PubMed: 18798205
DOI: 10.1002/CMDC.200800188
Page generated: Sat Jul 20 15:35:29 2024

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