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Chlorine in PDB 5k9v: Protein Tyrosine Phosphatase 1B (1-301), Open State

Enzymatic activity of Protein Tyrosine Phosphatase 1B (1-301), Open State

All present enzymatic activity of Protein Tyrosine Phosphatase 1B (1-301), Open State:
3.1.3.48;

Protein crystallography data

The structure of Protein Tyrosine Phosphatase 1B (1-301), Open State, PDB code: 5k9v was solved by M.S.Choy, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.33 / 1.90
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.526, 88.526, 72.992, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 20.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Protein Tyrosine Phosphatase 1B (1-301), Open State (pdb code 5k9v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Protein Tyrosine Phosphatase 1B (1-301), Open State, PDB code: 5k9v:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5k9v

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Chlorine binding site 1 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:35.1
occ:1.00
 N A:VAL113 3.0 28.4 1.0
O A:HOH574 3.1 26.1 1.0
O A:HOH652 3.2 38.7 1.0
CE1 A:HIS175 3.5 22.3 1.0
CA A:ARG112 3.6 28.8 1.0
CG2 A:VAL113 3.7 28.7 1.0
CB A:VAL113 3.8 27.3 1.0
C A:ARG112 3.8 33.4 1.0
CB A:ARG112 3.8 26.0 1.0
CA A:VAL113 4.0 18.1 1.0
NE2 A:HIS175 4.1 22.4 1.0
O A:HOH592 4.2 38.2 1.0
CG A:ARG112 4.3 38.0 1.0
CH2 A:TRP125 4.5 24.2 1.0
O A:HOH689 4.5 34.2 1.0
ND1 A:HIS175 4.7 22.5 1.0
O A:ASN111 4.8 24.0 1.0
CE A:MET109 4.8 20.8 1.0
N A:ARG112 4.9 29.4 1.0
CZ2 A:TRP125 4.9 20.6 1.0
N A:MET114 4.9 27.7 1.0
O A:HOH704 5.0 40.2 1.0

Chlorine binding site 2 out of 7 in 5k9v

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Chlorine binding site 2 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:42.3
occ:1.00
 O A:HOH639 3.1 36.6 1.0
O A:HOH660 3.2 32.5 1.0
N A:SER216 3.4 22.9 1.0
CB A:CYS215 3.6 22.7 1.0
NE A:ARG221 3.6 30.1 1.0
CB A:SER216 3.7 31.2 1.0
CD A:ARG221 3.8 22.9 1.0
CZ A:ARG221 3.8 38.4 1.0
CA A:SER216 4.2 23.4 1.0
NH1 A:ARG221 4.2 25.6 1.0
SG A:CYS215 4.2 24.3 1.0
C A:CYS215 4.3 25.2 1.0
NH2 A:ARG221 4.4 29.7 1.0
CB A:ASN111 4.4 25.0 1.0
CG A:ARG221 4.4 25.9 1.0
CA A:CYS215 4.5 16.8 1.0
O A:HOH578 4.6 35.5 1.0
OE1 A:GLU115 4.7 56.6 1.0
O A:HOH580 4.7 22.9 1.0
N A:ALA217 5.0 22.7 1.0

Chlorine binding site 3 out of 7 in 5k9v

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Chlorine binding site 3 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:47.2
occ:1.00
 O1 A:GOL410 2.7 45.5 1.0
N A:ASP245 3.0 28.1 1.0
C1 A:GOL410 3.2 41.4 1.0
O A:SER243 3.4 43.7 1.0
NH2 A:ARG238 3.5 35.1 1.0
CB A:ASP245 3.6 35.0 1.0
CA A:ASP245 3.8 29.7 1.0
CA A:VAL244 3.8 32.1 1.0
O A:ASP245 3.9 26.0 1.0
C A:VAL244 3.9 32.6 1.0
CZ A:ARG238 4.1 49.6 1.0
C A:ASP245 4.3 39.1 1.0
C A:SER243 4.3 43.8 1.0
CB A:LYS248 4.4 31.1 1.0
CD A:LYS248 4.4 43.0 1.0
CG2 A:VAL249 4.4 23.2 1.0
N A:VAL244 4.6 42.9 1.0
NE A:ARG238 4.6 49.2 1.0
C2 A:GOL410 4.7 46.9 1.0
NH1 A:ARG238 4.7 78.8 1.0
CB A:VAL244 4.9 41.3 1.0
CG1 A:VAL244 4.9 30.9 1.0
CG A:LYS248 5.0 39.4 1.0

Chlorine binding site 4 out of 7 in 5k9v

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Chlorine binding site 4 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:32.3
occ:1.00
 N A:LYS39 3.2 22.8 1.0
CB A:LYS39 3.6 27.6 1.0
CD A:PRO38 3.6 24.6 1.0
CG A:LYS39 3.7 25.8 1.0
N A:PRO38 3.7 26.7 1.0
CB A:PRO38 3.8 25.4 1.0
CB A:LEU37 4.0 25.9 1.0
CA A:LYS39 4.0 22.6 1.0
CG A:PRO38 4.1 28.9 1.0
CD A:LYS39 4.1 31.2 1.0
C A:PRO38 4.1 20.9 1.0
CA A:PRO38 4.1 25.9 1.0
C A:LEU37 4.3 27.3 1.0
CA A:LEU37 4.6 20.8 1.0
CD2 A:LEU37 4.7 26.5 1.0
CG A:LEU37 4.7 23.3 1.0
CE A:LYS39 4.8 45.2 1.0
CD1 A:LEU37 4.8 24.3 1.0

Chlorine binding site 5 out of 7 in 5k9v

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Chlorine binding site 5 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:42.1
occ:1.00
 NH2 A:ARG79 3.2 28.6 1.0
NH1 A:ARG79 3.3 29.0 1.0
CD A:ARG199 3.5 23.8 1.0
CG A:ARG199 3.6 24.9 1.0
NE A:ARG199 3.7 25.8 1.0
CZ A:ARG79 3.7 29.6 1.0
O A:HOH690 3.9 45.0 1.0
CZ A:ARG199 4.0 33.7 1.0
NH1 A:ARG199 4.0 30.6 1.0
CB A:ARG199 4.0 25.2 1.0
CD2 A:LEU233 4.3 30.3 1.0
NH2 A:ARG199 4.7 25.7 1.0
O A:HOH605 4.8 41.4 1.0
CA A:ARG199 4.9 21.1 1.0

Chlorine binding site 6 out of 7 in 5k9v

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Chlorine binding site 6 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:39.1
occ:1.00
 O A:HOH557 3.1 29.8 1.0
NE A:ARG24 3.2 47.8 1.0
NH1 A:ARG254 3.3 23.5 1.0
NH2 A:ARG254 3.3 23.8 1.0
O A:HOH643 3.5 44.3 1.0
CZ A:ARG254 3.7 23.7 1.0
O1 A:GOL409 3.8 34.8 1.0
NH2 A:ARG24 3.8 71.5 1.0
CA A:GLY259 3.8 26.0 1.0
CZ A:ARG24 3.9 59.9 1.0
CG A:ARG24 3.9 36.7 1.0
OH A:TYR20 4.0 28.0 1.0
C1 A:GOL409 4.1 58.6 1.0
CD A:ARG24 4.1 43.0 1.0
C2 A:GOL409 4.4 50.2 1.0
CB A:ARG24 4.5 28.8 1.0
O A:GLY259 4.5 27.5 1.0
C A:GLY259 4.5 21.7 1.0
N A:GLY259 4.7 23.7 1.0
O A:HOH618 4.7 24.9 1.0
O A:ILE261 4.8 27.9 1.0
CZ A:TYR20 4.9 32.6 1.0
NE A:ARG254 5.0 24.8 1.0

Chlorine binding site 7 out of 7 in 5k9v

Go back to Chlorine Binding Sites List in 5k9v
Chlorine binding site 7 out of 7 in the Protein Tyrosine Phosphatase 1B (1-301), Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Protein Tyrosine Phosphatase 1B (1-301), Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:43.3
occ:1.00
 OD2 A:ASP181 2.9 59.8 1.0
N A:ASP181 3.2 34.9 1.0
CG A:ASP181 3.5 54.8 1.0
CB A:ASP181 3.6 43.9 1.0
CA A:ASP181 4.0 38.2 1.0
CA A:PRO180 4.0 32.2 1.0
C A:PRO180 4.1 31.1 1.0
CB A:PRO180 4.5 39.1 1.0
OD1 A:ASP181 4.6 53.9 1.0
N A:PHE182 4.9 38.8 1.0

Reference:

M.S.Choy, Y.Li, L.E.Machado, M.B.Kunze, C.R.Connors, X.Wei, K.Lindorff-Larsen, R.Page, W.Peti. Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell V. 65 644 2017.
ISSN: ISSN 1097-4164
PubMed: 28212750
DOI: 10.1016/J.MOLCEL.2017.01.014
Page generated: Fri Jul 26 10:30:22 2024

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