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Chlorine in PDB 4y14: Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)

Enzymatic activity of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)

All present enzymatic activity of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633):
3.1.3.48;

Protein crystallography data

The structure of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633), PDB code: 4y14 was solved by M.S.Choy, C.Connors, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.35 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.167, 71.748, 88.010, 90.00, 94.30, 90.00
R / Rfree (%) 16.6 / 20.6

Other elements in 4y14:

The structure of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) (pdb code 4y14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633), PDB code: 4y14:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4y14

Go back to Chlorine Binding Sites List in 4y14
Chlorine binding site 1 out of 5 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:35.0
occ:1.00
 N A:LYS39 3.4 26.5 1.0
CG A:LYS39 3.5 28.6 1.0
CB A:LYS39 3.6 29.4 1.0
CG A:PRO38 3.6 37.5 1.0
CD A:PRO38 3.8 24.4 1.0
N A:PRO38 3.8 22.4 1.0
CB A:LEU37 3.9 24.9 1.0
CD A:LYS39 4.0 29.1 1.0
CB A:PRO38 4.1 25.8 1.0
CA A:LYS39 4.1 32.3 1.0
C A:PRO38 4.3 23.9 1.0
CA A:PRO38 4.3 19.1 1.0
C A:LEU37 4.3 24.9 1.0
CE A:LYS39 4.4 43.2 1.0
CD2 A:LEU37 4.5 19.0 1.0
CA A:LEU37 4.5 21.3 1.0
CG A:LEU37 4.6 19.8 1.0
CD1 A:LEU37 4.8 21.5 1.0

Chlorine binding site 2 out of 5 in 4y14

Go back to Chlorine Binding Sites List in 4y14
Chlorine binding site 2 out of 5 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:34.5
occ:1.00
 O A:HOH748 3.2 42.7 1.0
NH2 A:ARG254 3.2 14.5 1.0
NE A:ARG24 3.2 34.4 1.0
NH1 A:ARG254 3.3 14.3 1.0
NE2 A:GLN262 3.5 18.7 1.0
O A:HOH585 3.6 26.7 1.0
CZ A:ARG254 3.7 17.4 1.0
CA A:GLY259 3.7 16.2 1.0
O A:HOH714 3.9 30.1 1.0
CG A:ARG24 3.9 22.7 1.0
CD A:ARG24 3.9 30.9 1.0
O A:HOH737 3.9 31.6 1.0
OH A:TYR20 4.0 17.2 1.0
CZ A:ARG24 4.2 50.3 1.0
NH2 A:ARG24 4.3 60.1 1.0
C A:GLY259 4.4 13.7 1.0
O A:GLY259 4.4 12.3 1.0
CB A:ARG24 4.6 22.2 1.0
N A:GLY259 4.6 12.0 1.0
CD A:GLN262 4.7 20.2 1.0
O A:ILE261 4.7 14.2 1.0
O A:HOH558 4.8 17.9 1.0
CZ A:TYR20 4.9 17.3 1.0
O A:HOH692 4.9 32.1 1.0
NE A:ARG254 4.9 17.9 1.0

Chlorine binding site 3 out of 5 in 4y14

Go back to Chlorine Binding Sites List in 4y14
Chlorine binding site 3 out of 5 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:31.0
occ:1.00
 N A:VAL113 3.1 21.0 1.0
O A:HOH632 3.2 26.0 1.0
CE1 A:HIS175 3.2 20.1 1.0
O A:HOH685 3.5 38.4 1.0
CA A:ARG112 3.6 27.5 1.0
CG2 A:VAL113 3.7 42.8 1.0
CG1 A:VAL113 3.7 27.0 1.0
CB A:ARG112 3.8 25.0 1.0
NE2 A:HIS175 3.9 17.8 1.0
C A:ARG112 3.9 14.5 1.0
CG A:ARG112 4.0 28.4 1.0
CB A:VAL113 4.0 27.4 1.0
CA A:VAL113 4.2 29.1 1.0
O A:HOH652 4.3 30.6 1.0
ND1 A:HIS175 4.4 20.0 1.0
O A:HOH599 4.5 32.0 1.0
CH2 A:TRP125 4.5 18.9 1.0
CE A:MET109 4.6 11.8 1.0
O A:HOH699 4.7 42.4 1.0
O A:ASN111 4.7 16.9 1.0
N A:ARG112 4.9 27.8 1.0
CZ2 A:TRP125 5.0 16.0 1.0
N A:MET114 5.0 29.5 1.0
CD A:ARG112 5.0 32.9 1.0

Chlorine binding site 4 out of 5 in 4y14

Go back to Chlorine Binding Sites List in 4y14
Chlorine binding site 4 out of 5 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:36.4
occ:1.00
 N B:LYS39 3.3 28.1 1.0
CG B:PRO38 3.5 40.5 1.0
CG B:LYS39 3.6 32.6 1.0
CD B:PRO38 3.7 27.9 1.0
CB B:LYS39 3.7 25.2 1.0
N B:PRO38 3.7 31.6 1.0
CB B:LEU37 3.9 20.7 1.0
CB B:PRO38 4.0 36.4 1.0
CA B:LYS39 4.1 29.2 1.0
CD B:LYS39 4.2 45.4 1.0
CA B:PRO38 4.2 25.4 1.0
C B:PRO38 4.2 22.5 1.0
C B:LEU37 4.3 31.0 1.0
CA B:LEU37 4.5 25.0 1.0
CE B:LYS39 4.6 49.4 1.0
CD2 B:LEU37 4.6 25.2 1.0
CG B:LEU37 4.7 22.2 1.0
CD1 B:LEU37 4.8 23.3 1.0

Chlorine binding site 5 out of 5 in 4y14

Go back to Chlorine Binding Sites List in 4y14
Chlorine binding site 5 out of 5 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:25.9
occ:1.00
 N B:VAL113 3.1 18.7 1.0
O B:HOH631 3.2 22.1 1.0
O B:HOH739 3.3 43.0 1.0
O B:HOH684 3.4 32.4 1.0
CE1 B:HIS175 3.5 14.5 1.0
CA B:ARG112 3.6 19.2 1.0
CG2 B:VAL113 3.6 46.0 1.0
CG1 B:VAL113 3.8 21.6 1.0
C B:ARG112 3.8 21.5 1.0
CB B:ARG112 3.9 17.6 1.0
CG B:ARG112 4.0 27.0 1.0
NE2 B:HIS175 4.1 15.3 1.0
CB B:VAL113 4.1 27.1 1.0
CA B:VAL113 4.1 16.5 1.0
O B:HOH633 4.3 38.8 1.0
O B:HOH685 4.4 32.4 1.0
CH2 B:TRP125 4.5 21.0 1.0
O B:HOH698 4.5 37.1 1.0
ND1 B:HIS175 4.6 18.6 1.0
CE B:MET109 4.7 14.7 1.0
O B:ASN111 4.8 14.0 1.0
N B:ARG112 4.9 21.7 1.0
N B:MET114 5.0 27.2 1.0

Reference:

N.Krishnan, K.Krishnan, C.R.Connors, M.S.Choy, R.Page, W.Peti, L.Van Aelst, S.D.Shea, N.K.Tonks. PTP1B Inhibition Suggests A Therapeutic Strategy For Rett Syndrome. J.Clin.Invest. V. 125 3163 2015.
ISSN: ISSN 0021-9738
PubMed: 26214522
DOI: 10.1172/JCI80323
Page generated: Sat Dec 12 11:22:01 2020

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