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Zinc in PDB 4wsq: Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor

Enzymatic activity of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor, PDB code: 4wsq was solved by F.J.Sorrell, J.M.Elkins, T.Krojer, E.Williams, K.Abdul, O.Gileadi, F.Vondelft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.33 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.660, 71.320, 183.640, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 20.8

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor (pdb code 4wsq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor, PDB code: 4wsq:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 4wsq

Go back to Zinc Binding Sites List in 4wsq
Zinc binding site 1 out of 6 in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:36.0
occ:1.00
 OD1 A:ASP186 2.0 37.1 1.0
ND1 A:HIS189 2.0 34.3 1.0
ND1 A:HIS185 2.1 35.1 1.0
CE1 A:HIS189 2.9 32.3 1.0
CG A:ASP186 3.0 49.5 1.0
CE1 A:HIS185 3.0 35.1 1.0
CG A:HIS185 3.1 35.0 1.0
CG A:HIS189 3.1 32.5 1.0
OD2 A:ASP186 3.3 56.0 1.0
CB A:HIS185 3.4 33.9 1.0
CB A:HIS189 3.6 28.5 1.0
NE2 A:HIS189 4.0 34.8 1.0
N A:ASP186 4.1 32.7 1.0
NE2 A:HIS185 4.1 35.6 1.0
CD2 A:HIS185 4.2 33.2 1.0
CD2 A:HIS189 4.2 32.5 1.0
C A:HIS185 4.2 33.6 1.0
CB A:ASP186 4.4 54.4 1.0
CA A:HIS185 4.5 31.9 1.0
O A:HIS185 4.6 39.4 1.0
CA A:ASP186 4.7 36.0 1.0
O A:HIS189 5.0 28.7 1.0

Zinc binding site 2 out of 6 in 4wsq

Go back to Zinc Binding Sites List in 4wsq
Zinc binding site 2 out of 6 in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:31.3
occ:0.68
 O A:HOH511 2.1 40.0 1.0
OD2 A:ASP127 2.1 52.0 1.0
NE2 A:HIS185 2.1 35.6 1.0
OD1 A:ASP127 2.6 53.0 1.0
CG A:ASP127 2.7 49.7 1.0
CD2 A:HIS185 2.9 33.2 1.0
CE1 A:HIS185 3.2 35.1 1.0
O A:PHE128 3.9 39.2 1.0
CG A:HIS185 4.1 35.0 1.0
ND1 A:HIS185 4.2 35.1 1.0
O A:HOH506 4.2 30.8 1.0
CB A:ASP127 4.2 37.3 1.0
C A:PHE128 4.8 38.3 1.0
N A:PHE128 5.0 34.9 1.0

Zinc binding site 3 out of 6 in 4wsq

Go back to Zinc Binding Sites List in 4wsq
Zinc binding site 3 out of 6 in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:36.5
occ:0.65
 O A:HOH571 2.1 38.7 1.0
OD2 A:ASP176 2.2 40.4 1.0
OD2 A:ASP194 2.3 39.0 1.0
CG A:ASP194 3.2 34.9 1.0
CG A:ASP176 3.2 40.1 1.0
OD1 A:ASP194 3.4 32.4 1.0
CB A:ASP176 3.6 32.5 1.0
OG A:SER197 4.0 29.1 1.0
NZ A:LYS178 4.3 44.0 1.0
OD1 A:ASP176 4.4 39.3 1.0
ND2 A:ASN181 4.4 31.6 1.0
O A:HOH557 4.4 33.7 1.0
CB A:ASP194 4.5 29.2 1.0
CE A:LYS178 4.6 43.7 1.0
CB A:SER197 4.8 28.5 1.0

Zinc binding site 4 out of 6 in 4wsq

Go back to Zinc Binding Sites List in 4wsq
Zinc binding site 4 out of 6 in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn401

b:46.1
occ:1.00
 OD2 B:ASP215 2.0 44.1 1.0
CG B:ASP215 2.7 42.5 1.0
OD1 B:ASP215 2.7 41.8 1.0
CB B:ASP215 4.2 36.9 1.0
O B:HOH507 4.8 54.9 1.0
O B:ASN211 4.8 47.4 1.0

Zinc binding site 5 out of 6 in 4wsq

Go back to Zinc Binding Sites List in 4wsq
Zinc binding site 5 out of 6 in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn402

b:34.2
occ:0.54
 OE2 B:GLU214 1.9 54.6 1.0
OE1 B:GLU214 2.2 53.4 1.0
CD B:GLU214 2.3 50.3 1.0
CG B:GLU214 3.8 45.2 1.0
O B:HOH514 4.1 41.8 1.0
O B:HOH507 4.5 54.9 1.0
OD1 B:ASN211 4.5 62.3 1.0
CB B:GLU214 4.7 40.4 1.0

Zinc binding site 6 out of 6 in 4wsq

Go back to Zinc Binding Sites List in 4wsq
Zinc binding site 6 out of 6 in the Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn403

b:54.1
occ:0.70
 OD2 B:ASP176 2.2 40.8 1.0
OD2 B:ASP194 2.2 49.8 1.0
O B:HOH571 2.3 41.9 1.0
CG B:ASP176 3.2 43.8 1.0
CG B:ASP194 3.2 46.5 1.0
OD1 B:ASP194 3.6 39.0 1.0
CB B:ASP176 3.6 41.0 1.0
OG B:SER197 3.8 34.3 1.0
O B:HOH555 4.1 38.3 1.0
ND2 B:ASN181 4.3 29.9 1.0
OD1 B:ASP176 4.3 42.7 1.0
O B:HOH628 4.4 62.4 1.0
CB B:ASP194 4.6 39.8 1.0
NZ B:LYS178 4.6 43.3 1.0
CE B:LYS178 4.6 39.0 1.0
CB B:SER197 4.7 36.6 1.0
O B:TYR220 4.8 34.6 1.0

Reference:

F.J.Sorrell, S.Knapp. Crystal Structure of Adaptor Protein 2 Associated Kinase 1 To Be Published.
Page generated: Sun Oct 27 10:04:54 2024

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