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Chlorine in PDB 6hmb: Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib)

Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib)

All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib):
2.7.11.1;

Protein crystallography data

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib), PDB code: 6hmb was solved by K.Niefind, D.Lindenblatt, V.M.Applegate, J.Jose, M.Le Borgne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.59 / 1.04
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.350, 47.720, 50.420, 113.08, 90.28, 90.85
R / Rfree (%) 13.4 / 14.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib) (pdb code 6hmb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib), PDB code: 6hmb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6hmb

Go back to Chlorine Binding Sites List in 6hmb
Chlorine binding site 1 out of 3 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib)


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 Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl411

b:17.2
occ:0.74
 HH22 A:ARG230 2.5 13.8 1.0
O A:HOH731 2.5 36.3 1.0
HH12 A:ARG230 2.7 14.1 1.0
O A:HOH818 3.0 37.6 1.0
HE1 A:PHE285 3.0 17.7 1.0
O A:HOH536 3.0 21.2 1.0
HG22 A:VAL249 3.2 17.9 1.0
NH2 A:ARG230 3.2 11.5 1.0
H11 A:EDO407 3.4 23.2 0.8
NH1 A:ARG230 3.5 11.7 1.0
HZ A:PHE285 3.7 19.2 1.0
HG23 A:VAL249 3.7 17.9 1.0
HG21 A:VAL249 3.7 17.9 1.0
CG2 A:VAL249 3.7 14.9 1.0
CZ A:ARG230 3.8 10.6 1.0
CE1 A:PHE285 3.8 14.7 1.0
HH21 A:ARG230 3.9 13.8 1.0
O A:HOH771 4.0 37.4 1.0
CZ A:PHE285 4.1 16.0 1.0
O2 A:EDO407 4.1 22.8 0.8
HH11 A:ARG230 4.2 14.1 1.0
HO2 A:EDO407 4.2 27.3 0.8
C1 A:EDO407 4.3 19.3 0.8
H12 A:EDO407 4.4 23.2 0.8
O A:HOH879 4.6 41.9 1.0
C2 A:EDO407 4.8 18.9 0.8
H21 A:EDO407 4.8 22.7 0.8
HB3 A:LYS248 4.8 22.6 1.0
HB2 A:LYS248 4.9 22.6 1.0
O A:HOH892 5.0 44.7 1.0
CD1 A:PHE285 5.0 13.2 1.0

Chlorine binding site 2 out of 3 in 6hmb

Go back to Chlorine Binding Sites List in 6hmb
Chlorine binding site 2 out of 3 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib)


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 Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl412

b:15.0
occ:0.79
 H A:ASN190 2.4 14.9 1.0
HH22 A:ARG156 2.4 12.9 1.0
HO2 A:EDO408 2.6 22.9 0.8
HD1 A:TYR189 2.8 14.5 1.0
O A:HOH528 3.1 45.2 1.0
N A:ASN190 3.2 12.4 1.0
NH2 A:ARG156 3.2 10.7 1.0
HB2 A:ASN190 3.2 18.1 1.0
HA A:TYR189 3.2 14.8 1.0
HH12 A:ARG156 3.3 12.3 1.0
HG3 A:GLU181 3.4 17.5 1.0
HB3 A:ASN190 3.4 18.1 1.0
O2 A:EDO408 3.4 19.1 0.8
HB3 A:TYR189 3.4 13.7 1.0
O A:HOH764 3.6 34.3 1.0
CB A:ASN190 3.7 15.1 1.0
HH21 A:ARG156 3.7 12.9 1.0
CD1 A:TYR189 3.7 12.1 1.0
CA A:TYR189 3.9 12.3 1.0
NH1 A:ARG156 3.9 10.3 1.0
O A:HOH564 3.9 46.9 1.0
CB A:TYR189 4.0 11.4 1.0
CZ A:ARG156 4.0 9.6 1.0
H21 A:EDO408 4.0 28.0 0.8
C A:TYR189 4.1 12.3 1.0
CA A:ASN190 4.1 12.6 1.0
C2 A:EDO408 4.3 23.4 0.8
CG A:GLU181 4.3 14.6 1.0
CG A:TYR189 4.4 11.0 1.0
HG2 A:GLU181 4.5 17.5 1.0
O1 A:EDO409 4.5 45.7 1.0
HH12 A:ARG81 4.6 18.4 1.0
H21 A:EDO409 4.6 53.2 1.0
OE1 A:GLU181 4.6 16.4 1.0
H22 A:EDO408 4.7 28.0 0.8
HH11 A:ARG156 4.7 12.3 1.0
O A:ASN190 4.7 12.0 1.0
HE1 A:TYR189 4.7 13.9 1.0
CE1 A:TYR189 4.7 11.6 1.0
HO1 A:EDO409 4.8 54.8 1.0
HA A:ASN190 4.8 15.2 1.0
HH A:TYR210 4.8 12.0 1.0
HD22 A:ASN190 4.8 25.8 1.0
O A:HOH869 4.9 43.8 1.0
HB2 A:TYR189 4.9 13.7 1.0
CD A:GLU181 4.9 14.2 1.0
C A:ASN190 4.9 11.5 1.0
HH11 A:ARG81 4.9 18.4 1.0

Chlorine binding site 3 out of 3 in 6hmb

Go back to Chlorine Binding Sites List in 6hmb
Chlorine binding site 3 out of 3 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib)


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 Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor Cx-4945 (Silmitasertib) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl413

b:19.0
occ:1.00
 CL22 A:3NG413 0.0 19.0 1.0
C18 A:3NG413 1.8 15.1 1.0
C17 A:3NG413 2.7 13.1 1.0
C19 A:3NG413 2.7 14.2 1.0
H17 A:3NG413 2.8 15.7 1.0
H19 A:3NG413 2.8 17.1 1.0
HA3 A:GLY47 3.1 18.6 1.0
HB A:VAL54 3.1 15.4 1.0
HG21 A:VAL54 3.3 16.8 1.0
C A:GLY47 3.4 15.6 1.0
O A:HOH861 3.4 28.3 1.0
O A:HOH554 3.5 21.1 1.0
HG23 A:VAL54 3.5 16.8 1.0
O A:HOH794 3.5 15.8 0.5
N A:ARG48 3.6 18.5 1.0
CA A:GLY47 3.6 15.5 1.0
O A:HOH794 3.6 13.3 0.5
H A:ARG48 3.7 22.2 1.0
O A:GLY47 3.7 15.4 1.0
CG2 A:VAL54 3.7 14.0 1.0
CB A:VAL54 3.9 12.9 1.0
C16 A:3NG413 4.0 12.2 1.0
N A:GLY47 4.0 15.2 1.0
C20 A:3NG413 4.0 14.3 1.0
H A:VAL54 4.0 14.1 0.6
H A:VAL54 4.1 14.1 0.4
H A:GLY47 4.1 18.3 1.0
HA A:ARG48 4.2 29.6 1.0
CA A:ARG48 4.3 24.6 1.0
HE1 A:HIS161 4.3 20.6 1.0
C A:ARG48 4.4 24.8 1.0
O A:HOH582 4.4 16.2 1.0
C21 A:3NG413 4.5 13.8 1.0
HA2 A:GLY47 4.5 18.6 1.0
O A:ARG48 4.6 27.4 1.0
N A:VAL54 4.6 11.8 1.0
C A:LEU46 4.6 15.1 1.0
HB2 A:LEU46 4.6 18.2 1.0
O A:HOH773 4.7 31.5 1.0
HG22 A:VAL54 4.7 16.8 1.0
HE2 A:HIS161 4.7 24.7 1.0
H20 A:3NG413 4.7 17.2 1.0
HG11 A:VAL54 4.8 17.5 1.0
CA A:VAL54 4.8 11.5 1.0
CG1 A:VAL54 4.9 14.6 1.0
N A:GLY49 4.9 23.3 1.0
O A:LEU46 4.9 16.7 1.0
HA A:GLU53 5.0 16.0 0.4
CE1 A:HIS161 5.0 17.1 1.0
HA A:GLU53 5.0 17.1 0.6
H A:GLY49 5.0 28.0 1.0

Reference:

D.Lindenblatt, A.Nickelsen, V.M.Applegate, J.Hochscherf, B.Witulski, Z.Bouaziz, C.Marminon, M.Bretner, M.Le Borgne, J.Jose, K.Niefind. Diacritic Binding of An Indenoindole Inhibitor By CK2 Alpha Paralogs Explored By A Reliable Path to Atomic Resolution CK2 Alpha ' Structures. Acs Omega V. 4 5471 2019.
ISSN: ESSN 2470-1343
PubMed: 31559376
DOI: 10.1021/ACSOMEGA.8B03415
Page generated: Sun Jul 28 00:57:33 2024

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