Atomistry » Iodine » PDB 6vx2-7b94 » 6z52
Atomistry »
  Iodine »
    PDB 6vx2-7b94 »
      6z52 »

Iodine in PDB 6z52: Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136

Enzymatic activity of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136

All present enzymatic activity of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136, PDB code: 6z52 was solved by A.Chaikuad, P.Benderitter, J.Hoflack, A.Denis, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.58 / 2.12
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.168, 116.909, 71.161, 90.00, 93.15, 90.00
R / Rfree (%) 17.8 / 23

Other elements in 6z52:

The structure of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iodine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 (pdb code 6z52). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 16 binding sites of Iodine where determined in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136, PDB code: 6z52:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 1 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I507

b:59.8
occ:0.70
 O A:HOH676 3.2 36.1 1.0
O A:HOH603 3.2 29.7 1.0
C2 A:EDO501 3.5 25.6 1.0
O2 A:EDO501 3.7 26.4 1.0
O A:SER223 3.8 20.1 1.0
CE A:MET222 3.8 18.4 1.0
CA A:ASP224 4.0 16.1 1.0
C A:SER223 4.0 18.5 1.0
N A:ASP224 4.0 17.0 1.0
CD1 A:TRP225 4.1 15.4 1.0
CE A:LYS209 4.3 34.4 1.0
C A:ASP224 4.5 14.3 1.0
CG A:MET222 4.5 18.7 1.0
NE1 A:TRP225 4.6 16.4 1.0
CD A:LYS209 4.6 32.4 1.0
SD A:MET222 4.7 19.8 1.0
O A:MET222 4.7 18.0 1.0
N A:TRP225 4.8 13.7 1.0
C1 A:EDO501 4.8 25.9 1.0
CA A:SER223 4.8 18.5 1.0
OD1 A:ASP224 5.0 20.9 1.0

Iodine binding site 2 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 2 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I508

b:59.5
occ:0.70
 CG A:LYS405 3.6 29.8 1.0
CB A:LYS405 3.7 27.2 1.0
N A:LYS405 3.8 21.8 1.0
O A:ARG402 3.8 21.6 1.0
CA A:LYS403 3.9 24.3 1.0
N A:GLN404 4.0 22.3 1.0
CD A:LYS405 4.1 32.4 1.0
C A:LYS403 4.2 23.3 1.0
NZ A:LYS403 4.3 38.5 1.0
CA A:LYS405 4.3 24.5 1.0
CE A:LYS405 4.4 35.3 1.0
CE A:LYS403 4.4 34.0 1.0
CD A:LYS403 4.6 32.0 1.0
C A:ARG402 4.7 22.1 1.0
CB A:LYS403 4.7 25.6 1.0
N A:LYS403 4.8 21.8 1.0
C A:GLN404 4.8 21.5 1.0
CA A:GLN404 4.9 22.2 1.0
NZ A:LYS405 4.9 37.5 1.0
O A:LYS403 5.0 23.1 1.0

Iodine binding site 3 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 3 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I510

b:42.1
occ:0.70
 O A:HOH617 3.3 38.2 1.0
CG A:ASP447 3.8 18.6 1.0
CG A:GLN444 3.9 19.1 1.0
CB A:ASP447 4.0 17.3 1.0
OD2 A:ASP447 4.0 20.6 1.0
CE1 A:HIS469 4.0 17.5 1.0
NE2 A:HIS469 4.2 18.2 1.0
OD1 A:ASP447 4.2 21.7 1.0
CA A:GLN444 4.4 15.5 1.0
CG A:PRO470 4.4 17.3 1.0
O A:HOH892 4.4 41.0 1.0
CB A:GLN444 4.5 17.6 1.0
CB A:PRO470 4.5 17.3 1.0
NE2 A:GLN444 4.7 23.1 1.0
CD A:PRO470 4.8 16.7 1.0
CD A:GLN444 4.9 21.9 1.0

Iodine binding site 4 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 4 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I511

b:52.5
occ:0.70
 NE2 A:GLN375 3.3 16.5 1.0
O A:THR376 4.0 19.8 1.0
C A:THR376 4.0 18.1 1.0
C A:GLN375 4.1 15.2 1.0
O A:GLN375 4.1 14.2 1.0
N A:THR376 4.1 15.5 1.0
CG A:GLN375 4.1 15.9 1.0
CD A:GLN375 4.2 16.1 1.0
CE1 A:HIS339 4.2 17.9 1.0
O A:HOH833 4.4 47.9 1.0
N A:HIS377 4.4 20.6 1.0
CA A:THR376 4.4 17.5 1.0
CB A:HIS377 4.5 25.0 1.0
NE2 A:HIS339 4.5 18.6 1.0
CA A:GLN375 4.8 14.4 1.0
CA A:HIS377 4.8 21.9 1.0
O A:HOH622 4.9 28.5 1.0
O A:HOH811 5.0 32.8 1.0

Iodine binding site 5 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 5 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I512

b:39.5
occ:0.60
 O A:HOH663 3.0 32.1 1.0
N A:LEU221 3.7 20.8 1.0
CA A:VAL220 4.0 21.0 1.0
NE A:ARG317 4.1 16.2 1.0
CG A:GLU237 4.1 33.2 1.0
CD A:ARG317 4.3 16.2 1.0
CB A:GLU237 4.3 26.4 1.0
CG A:ARG317 4.4 14.6 1.0
C A:VAL220 4.4 21.1 1.0
CG1 A:VAL220 4.5 21.6 1.0
CB A:VAL220 4.5 21.5 1.0
CD2 A:LEU239 4.7 13.1 1.0
CB A:LEU221 4.7 24.3 1.0
CA A:LEU221 4.8 21.7 1.0
O A:CYS219 4.9 23.4 1.0
N A:VAL220 5.0 20.9 1.0

Iodine binding site 6 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 6 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I513

b:58.2
occ:0.70
 N A:ARG131 3.4 35.0 1.0
O A:HOH688 3.6 28.3 1.0
N A:GLN153 3.6 27.5 1.0
CA A:GLN153 3.8 31.0 1.0
CE1 A:PHE228 3.9 18.9 1.0
CB A:ARG131 4.0 31.8 1.0
CA A:LYS130 4.1 42.0 1.0
CG A:ARG131 4.2 32.1 1.0
CA A:ARG131 4.3 33.8 1.0
C A:LYS130 4.3 39.8 1.0
N A:GLU154 4.3 32.0 1.0
C A:GLN153 4.4 31.4 1.0
CG A:LYS130 4.4 44.0 1.0
CD1 A:PHE228 4.4 19.4 1.0
O A:HOH669 4.4 49.7 1.0
CG A:GLU154 4.4 40.5 1.0
OE1 A:GLN153 4.5 36.1 1.0
CB A:LYS130 4.6 42.6 1.0
CD A:LYS130 4.6 43.4 1.0
O A:ARG131 4.6 34.9 1.0
C A:LEU152 4.7 24.8 1.0
C A:ARG131 5.0 33.9 1.0

Iodine binding site 7 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 7 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I514

b:42.3
occ:0.50
 I A:IOD514 0.0 42.3 0.5
I A:IOD514 2.9 31.4 0.5
O A:HOH645 3.6 41.1 1.0
NE2 B:GLN153 3.9 27.3 1.0
CB B:PHE226 4.0 18.0 1.0
CA A:LYS207 4.0 17.5 1.0
NZ A:LYS206 4.1 27.1 1.0
CB A:GLU210 4.3 31.7 1.0
N A:LYS207 4.4 16.8 1.0
CD A:LYS206 4.4 21.1 1.0
O A:LYS206 4.5 19.4 1.0
O B:HOH716 4.5 43.1 1.0
CG A:GLU210 4.6 38.4 1.0
CB A:LYS207 4.6 18.9 1.0
C A:LYS206 4.6 17.8 1.0
CE A:LYS207 4.6 26.4 1.0
CG A:LYS206 4.6 20.6 1.0
O B:TRP225 4.7 16.8 1.0
CD A:LYS207 4.8 23.7 1.0
CE A:LYS206 4.8 23.2 1.0
NZ A:LYS207 4.8 27.9 1.0
CA B:PHE226 4.8 17.1 1.0

Iodine binding site 8 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 8 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I514

b:31.4
occ:0.50
 I A:IOD514 0.0 31.4 0.5
I A:IOD514 2.9 42.3 0.5
O B:HOH716 3.0 43.1 1.0
ND2 A:ASN203 3.3 16.2 1.0
N B:ASN227 3.6 19.8 1.0
CB B:PHE226 3.9 18.0 1.0
CA B:PHE226 4.1 17.1 1.0
CB A:LYS207 4.1 18.9 1.0
O B:ASN227 4.2 23.6 1.0
CE A:LYS207 4.2 26.4 1.0
O B:HOH667 4.3 43.9 1.0
C B:PHE226 4.4 17.9 1.0
CB B:ASN227 4.5 22.2 1.0
NE2 B:GLN153 4.5 27.3 1.0
O A:ASN203 4.5 12.8 1.0
CA B:ASN227 4.5 20.7 1.0
CA A:LYS207 4.5 17.5 1.0
CG A:ASN203 4.6 17.5 1.0
N A:LYS207 4.7 16.8 1.0
C B:ASN227 4.8 21.5 1.0
CG A:LYS207 4.8 21.2 1.0
CD A:LYS207 4.8 23.7 1.0
CZ A:PHE326 5.0 15.3 1.0

Iodine binding site 9 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 9 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I507

b:59.2
occ:0.70
 N B:ARG131 3.5 36.6 1.0
O B:HOH641 3.5 36.5 1.0
N B:GLN153 3.6 31.8 1.0
CA B:GLN153 3.8 33.1 1.0
CE1 B:PHE228 3.8 23.1 1.0
CA B:LYS130 4.1 41.4 1.0
CB B:ARG131 4.2 34.0 1.0
CG B:LYS130 4.2 45.3 1.0
OE1 B:GLN153 4.2 26.6 1.0
CD1 B:PHE228 4.2 23.4 1.0
N B:GLU154 4.2 38.1 1.0
C B:LYS130 4.3 39.7 1.0
CG B:ARG131 4.3 32.3 1.0
CA B:ARG131 4.4 35.7 1.0
C B:GLN153 4.4 35.6 1.0
CG B:GLU154 4.4 49.8 1.0
O B:ARG131 4.6 34.0 1.0
CB B:LYS130 4.6 44.4 1.0
C B:LEU152 4.7 30.2 1.0
CD B:GLN153 4.8 29.3 1.0
CZ B:PHE228 4.9 22.5 1.0
C B:ARG131 5.0 36.1 1.0

Iodine binding site 10 out of 16 in 6z52

Go back to Iodine Binding Sites List in 6z52
Iodine binding site 10 out of 16 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I509

b:43.8
occ:0.70
 O B:HOH785 2.9 29.4 1.0
O B:HOH752 3.1 29.4 1.0
OD2 B:ASP447 3.8 21.6 1.0
CG B:GLN444 3.8 16.5 1.0
CG B:ASP447 3.9 20.6 1.0
CB B:ASP447 3.9 18.5 1.0
CE1 B:HIS469 4.2 15.7 1.0
CA B:GLN444 4.3 14.5 1.0
NE2 B:HIS469 4.4 15.9 1.0
OD1 B:ASP447 4.5 21.7 1.0
CB B:GLN444 4.5 15.2 1.0
CG B:PRO470 4.5 19.3 1.0
CB B:PRO470 4.9 18.9 1.0
NE2 B:GLN444 4.9 17.1 1.0
CD B:GLN444 4.9 16.9 1.0

Reference:

A.Chaikuad, P.Benderitter, J.Hoflack, A.Denis, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 To Be Published.
Page generated: Mon Aug 12 00:42:18 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy