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Chlorine in PDB 4apc: Crystal Structure of Human Nima-Related Kinase 1 (NEK1)

Enzymatic activity of Crystal Structure of Human Nima-Related Kinase 1 (NEK1)

All present enzymatic activity of Crystal Structure of Human Nima-Related Kinase 1 (NEK1):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Nima-Related Kinase 1 (NEK1), PDB code: 4apc was solved by J.M.Elkins, T.D.M.Hanchuk, D.V.Lovato, F.L.Basei, G.V.Meirelles, J.Kobarg, M.Szklarz, M.Vollmar, P.Mahajan, P.Rellos, Y.Zhang, T.Krojer, A.C.W.Pike, C.Bountra, C.Arrowsmith, A.Edwards, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 81.97 / 2.10
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 89.910, 92.810, 163.940, 90.00, 90.00, 90.00
R / Rfree (%) 21.457 / 24.768

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1) (pdb code 4apc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1), PDB code: 4apc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4apc

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Chlorine binding site 1 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


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 Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1285

b:25.1
occ:1.00
 N A:ASP146 3.2 24.1 1.0
CE A:MET80 3.4 28.9 1.0
N A:PHE147 3.5 27.0 1.0
CA A:GLY145 3.6 19.0 1.0
C A:GLY145 3.8 20.6 1.0
CB A:VAL64 4.0 16.2 1.0
CG A:MET80 4.0 26.9 1.0
CG1 A:VAL64 4.0 15.4 1.0
CB A:PHE147 4.0 32.4 1.0
CA A:ASP146 4.1 26.6 1.0
CB A:ASP146 4.2 29.3 1.0
CG2 A:VAL64 4.3 15.6 1.0
C A:ASP146 4.3 26.0 1.0
SD A:MET80 4.3 29.9 1.0
CA A:PHE147 4.4 26.8 1.0
CB A:MET80 4.5 24.9 1.0
CE A:LYS33 4.7 36.2 1.0
OD1 A:ASN133 4.9 17.9 1.0
O A:GLY145 4.9 19.9 1.0
CE2 A:PHE135 5.0 19.8 1.0

Chlorine binding site 2 out of 7 in 4apc

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Chlorine binding site 2 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


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 Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1286

b:28.6
occ:1.00
 N A:GLN101 3.1 30.4 1.0
CB A:GLN101 3.7 32.2 1.0
CG A:GLN101 3.7 35.0 1.0
CA A:PHE100 3.8 28.4 1.0
CD1 A:PHE100 3.8 26.6 1.0
CB A:GLN104 3.8 27.3 1.0
C A:PHE100 3.9 28.5 1.0
CA A:GLN101 4.0 31.3 1.0
CG A:GLN104 4.0 27.3 1.0
CB A:PHE100 4.1 27.4 1.0
CG A:PHE100 4.4 25.9 1.0
O A:GLN101 4.6 29.6 1.0
C A:GLN101 4.8 29.2 1.0
CE1 A:PHE100 4.8 26.3 1.0

Chlorine binding site 3 out of 7 in 4apc

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Chlorine binding site 3 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


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 Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1287

b:5.1
occ:1.00
 ND1 A:HIS120 3.1 15.8 1.0
ND2 A:ASN182 3.3 15.9 1.0
N A:VAL249 3.4 18.9 1.0
O A:HOH2080 3.6 28.0 1.0
CA A:SER248 3.7 19.5 1.0
CB A:SER248 3.8 19.1 1.0
CE1 A:HIS120 3.8 16.4 1.0
CG1 A:VAL249 3.8 20.9 1.0
C A:SER248 4.1 19.4 1.0
CG A:HIS120 4.2 15.4 1.0
CD1 A:ILE186 4.2 17.4 1.0
CG1 A:ILE186 4.3 17.3 1.0
CG A:ASN182 4.3 15.6 1.0
CB A:VAL249 4.4 19.2 1.0
CB A:ASN182 4.4 15.5 1.0
CA A:VAL249 4.4 19.0 1.0
CB A:HIS120 4.5 15.6 1.0
CE A:LYS183 4.5 15.8 1.0
O A:HOH2044 4.6 29.6 1.0
CD A:LYS183 4.7 16.0 1.0
O A:ASN182 4.8 15.5 1.0

Chlorine binding site 4 out of 7 in 4apc

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Chlorine binding site 4 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


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 Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1288

b:22.8
occ:1.00
 NH1 A:ARG244 3.4 29.3 1.0
N A:ARG244 3.5 25.0 1.0
CB A:ASN242 3.6 32.1 1.0
CB A:ARG244 3.7 25.9 1.0
CD A:PRO243 3.7 26.8 1.0
CG A:ARG244 3.8 26.0 1.0
N A:PRO243 3.8 26.0 1.0
CD A:ARG244 3.9 27.2 1.0
CG A:PRO243 3.9 26.8 1.0
C A:ASN242 4.0 28.4 1.0
CA A:ASN242 4.1 29.1 1.0
CA A:ARG244 4.2 24.7 1.0
CG A:ASN242 4.3 35.3 1.0
CZ A:ARG244 4.4 28.7 1.0
C A:PRO243 4.5 25.1 1.0
CA A:PRO243 4.5 25.8 1.0
CB A:PRO243 4.6 26.6 1.0
OD1 A:ASN242 4.6 37.6 1.0
NE A:ARG244 4.6 27.6 1.0
O A:ASN242 4.7 26.6 1.0

Chlorine binding site 5 out of 7 in 4apc

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Chlorine binding site 5 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


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 Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1285

b:8.6
occ:1.00
 ND1 B:HIS120 3.1 19.6 1.0
ND2 B:ASN182 3.2 16.3 1.0
N B:VAL249 3.3 18.9 1.0
CA B:SER248 3.6 20.9 1.0
CB B:SER248 3.7 22.1 1.0
CE1 B:HIS120 3.8 20.4 1.0
CG1 B:VAL249 4.0 17.9 1.0
C B:SER248 4.0 19.7 1.0
CD1 B:ILE186 4.1 14.0 1.0
CG B:HIS120 4.1 18.9 1.0
CG B:ASN182 4.2 15.3 1.0
CG1 B:ILE186 4.2 14.5 1.0
CB B:ASN182 4.3 15.3 1.0
CB B:VAL249 4.3 19.3 1.0
CA B:VAL249 4.4 19.6 1.0
CB B:HIS120 4.5 17.7 1.0
CE B:LYS183 4.6 17.5 1.0
CD B:LYS183 4.7 17.1 1.0
O B:ASN182 4.7 14.6 1.0
N B:SER248 4.9 21.0 1.0
C B:ASN182 5.0 15.3 1.0
OG B:SER248 5.0 22.7 1.0

Chlorine binding site 6 out of 7 in 4apc

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Chlorine binding site 6 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


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 Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1286

b:26.2
occ:1.00
 ND2 B:ASN-5 2.7 34.5 1.0
N B:ASN-5 3.4 27.4 1.0
CA B:GLY74 3.6 20.3 1.0
CG B:ASN-5 3.7 30.0 1.0
O B:HOH2006 3.7 27.1 1.0
CB B:ASN-5 4.0 27.2 1.0
CA B:GLU-6 4.0 33.1 1.0
CA B:SER38 4.1 34.9 1.0
O B:THR-7 4.2 37.3 1.0
C B:GLU-6 4.2 30.9 1.0
N B:GLY74 4.3 20.5 1.0
N B:SER38 4.3 32.3 1.0
CB B:SER38 4.3 33.9 1.0
CG2 B:ILE37 4.3 31.1 1.0
C B:GLY74 4.3 19.8 1.0
CA B:ASN-5 4.3 26.2 1.0
O B:GLY74 4.5 20.9 1.0
CB B:ILE37 4.5 28.4 1.0
C B:ILE37 4.7 30.0 1.0
OD1 B:ASN-5 4.7 32.4 1.0
CB B:GLU-6 4.8 34.1 1.0
CG B:GLU-6 4.8 35.2 1.0
N B:GLU-6 4.9 34.3 1.0

Chlorine binding site 7 out of 7 in 4apc

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Chlorine binding site 7 out of 7 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Nima-Related Kinase 1 (NEK1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1287

b:35.0
occ:1.00
 CB B:ASN242 3.4 36.4 1.0
N B:ARG244 3.5 27.5 1.0
NH1 B:ARG244 3.5 25.4 0.5
CG B:ARG244 3.5 34.2 0.5
CD B:PRO243 3.6 27.2 1.0
N B:PRO243 3.6 28.0 1.0
CB B:ARG244 3.6 31.6 0.5
CB B:ARG244 3.8 27.8 0.5
CG B:PRO243 3.8 27.4 1.0
C B:ASN242 3.8 30.1 1.0
CG B:ARG244 3.9 27.6 0.5
CA B:ASN242 3.9 32.4 1.0
CD B:ARG244 4.0 27.7 0.5
CG B:ASN242 4.2 41.9 1.0
CA B:ARG244 4.2 28.9 0.5
CA B:ARG244 4.2 27.4 0.5
CA B:PRO243 4.4 27.6 1.0
CD B:ARG244 4.4 36.6 0.5
C B:PRO243 4.4 26.7 1.0
OD1 B:ASN242 4.4 42.6 1.0
NE B:ARG244 4.5 38.4 0.5
O B:ASN242 4.5 29.9 1.0
CB B:PRO243 4.5 27.7 1.0
CZ B:ARG244 4.6 25.4 0.5
NE B:ARG244 4.8 26.3 0.5

Reference:

J.M.Elkins, T.D.M.Hanchuk, D.V.Lovato, F.L.Basei, G.V.Meirelles, J.Kobarg, M.Szklarz, M.Vollmar, P.Mahajan, P.Rellos, Y.Zhang, T.Krojer, A.C.W.Pike, C.Bountra, C.Arrowsmith, A.Edwards, S.Knapp. Crystal Structure of Human Nima-Related Kinase 1 To Be Published.
Page generated: Sun Jul 21 09:18:56 2024

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