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Iodine in PDB 3f6q: Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain

Enzymatic activity of Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain

All present enzymatic activity of Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain, PDB code: 3f6q was solved by B.P.Chiswell, D.A.Calderwood, T.J.Boggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.89 / 1.60
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 37.004, 41.500, 46.469, 78.01, 68.98, 85.91
R / Rfree (%) 16.1 / 19.9

Other elements in 3f6q:

The structure of Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Iodine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain (pdb code 3f6q). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 18 binding sites of Iodine where determined in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain, PDB code: 3f6q:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 18 in 3f6q

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Iodine binding site 1 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:19.0
occ:0.65
 O A:HOH275 3.0 21.7 1.0
CB A:ARG46 3.9 11.9 1.0
CA A:ARG46 3.9 12.3 1.0
N A:ALA48 3.9 13.1 1.0
C A:ARG46 3.9 12.1 1.0
CB A:ALA48 4.0 12.9 1.0
N A:VAL49 4.0 12.4 1.0
O A:GLY11 4.0 16.6 1.0
CG2 A:VAL49 4.0 13.9 1.0
CA A:GLY11 4.1 16.9 1.0
O A:HOH242 4.1 41.6 1.0
O A:ARG46 4.2 11.4 1.0
N A:SER47 4.3 12.3 1.0
O A:HOH297 4.4 34.1 1.0
CA A:ALA48 4.4 12.8 1.0
C A:GLY11 4.5 16.6 1.0
CD A:ARG46 4.5 15.1 1.0
CB A:VAL49 4.6 11.8 1.0
O A:HOH191 4.7 25.3 1.0
C A:ALA48 4.7 12.8 1.0
CG A:ARG46 4.7 12.7 1.0
O A:HOH312 4.8 37.7 1.0
C A:SER47 4.9 13.2 1.0
CA A:VAL49 4.9 12.0 1.0

Iodine binding site 2 out of 18 in 3f6q

Go back to Iodine Binding Sites List in 3f6q
Iodine binding site 2 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:21.2
occ:0.50
 I A:IOD415 3.0 24.2 0.3
OG1 A:THR167 3.2 17.7 1.0
O A:HOH382 3.4 23.1 1.0
CB A:THR167 3.7 17.4 1.0
CG2 A:THR167 4.1 18.1 1.0
CE2 A:PHE168 4.5 24.2 1.0
CZ A:PHE168 5.0 22.8 1.0

Iodine binding site 3 out of 18 in 3f6q

Go back to Iodine Binding Sites List in 3f6q
Iodine binding site 3 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:23.9
occ:0.30
 O A:HOH214 2.8 24.4 1.0
O A:HOH302 2.8 36.5 1.0
O A:HOH219 2.8 23.6 1.0
CD A:ARG151 3.8 24.0 1.0
CA A:ALA121 3.9 15.7 1.0
CB A:ALA121 3.9 16.1 1.0
CG A:MET155 3.9 19.8 1.0
CB A:ARG151 4.1 19.1 1.0
O A:HOH241 4.2 38.5 1.0
N A:ALA121 4.3 15.3 1.0
SD A:MET155 4.3 24.2 1.0
CG A:ARG151 4.4 20.6 1.0
O A:ARG151 4.6 18.1 1.0
NE A:ARG151 4.6 26.8 1.0
O A:HOH218 4.7 30.5 1.0
CA A:ARG151 4.8 18.8 1.0
C A:VAL120 4.9 14.3 1.0
C A:ARG151 5.0 18.3 1.0
O A:HOH389 5.0 30.8 1.0
O A:GLU117 5.0 13.8 1.0

Iodine binding site 4 out of 18 in 3f6q

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Iodine binding site 4 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I405

b:23.6
occ:0.40
 CD A:LYS85 3.6 26.9 1.0
CB A:LYS85 3.7 18.5 1.0
O A:SER47 3.9 14.0 1.0
CG A:LYS85 3.9 22.0 1.0
CB A:SER47 4.0 13.5 0.5
O A:HOH236 4.0 30.6 1.0
CB A:SER47 4.0 13.2 0.5
O A:HOH195 4.1 31.9 1.0
O A:ASP81 4.3 15.9 1.0
CA A:SER47 4.3 13.0 0.5
CA A:SER47 4.3 12.7 0.5
OD2 A:ASP81 4.3 26.7 1.0
C A:SER47 4.4 13.2 1.0
C A:ASP81 4.5 15.6 1.0
CG1 A:ILE82 4.5 14.7 1.0
CB A:GLU51 4.6 12.6 1.0
CA A:ILE82 4.6 14.6 1.0
OG A:SER47 4.6 13.4 0.5
N A:ILE82 4.7 15.2 1.0
CE A:LYS85 4.8 28.4 1.0
CG A:ASP81 4.8 20.5 1.0
CB A:ASP81 4.9 17.8 1.0
N A:GLU51 4.9 11.8 1.0
CG1 A:VAL50 5.0 11.8 1.0

Iodine binding site 5 out of 18 in 3f6q

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Iodine binding site 5 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I406

b:17.6
occ:0.60
 OE1 A:GLN114 3.4 28.1 1.0
O A:HOH393 3.6 51.6 1.0
N A:VAL115 3.7 13.3 1.0
C A:GLN112 3.8 13.4 1.0
CA A:GLN112 3.9 13.0 1.0
N A:GLN114 3.9 14.6 1.0
CB A:GLN112 3.9 13.0 1.0
CG2 A:VAL115 4.0 14.4 1.0
CB A:GLN114 4.0 15.9 1.0
O A:GLN112 4.1 13.0 1.0
O A:HOH258 4.1 43.7 1.0
O A:GLY78 4.1 14.9 1.0
N A:ASP113 4.2 13.2 1.0
OE1 A:GLN112 4.2 15.3 1.0
CA A:GLN114 4.3 14.9 1.0
CD A:GLN114 4.3 23.1 1.0
CB A:VAL115 4.4 13.1 1.0
CA A:GLY78 4.4 13.3 1.0
C A:GLN114 4.5 14.4 1.0
C A:GLY78 4.6 13.4 1.0
CA A:VAL115 4.6 13.2 1.0
CG A:GLN114 4.8 18.4 1.0
C A:ASP113 4.8 14.1 1.0
CD A:GLN112 4.9 14.7 1.0

Iodine binding site 6 out of 18 in 3f6q

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Iodine binding site 6 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I407

b:20.8
occ:0.30
 OD1 A:ASP81 1.5 23.1 1.0
CG A:ASP81 2.6 20.5 1.0
OD2 A:ASP81 3.0 26.7 1.0
O A:HOH329 3.1 37.2 1.0
O A:HOH384 3.3 35.8 1.0
OG A:SER47 3.3 13.4 0.5
O A:HOH206 3.8 32.2 1.0
CB A:HIS79 3.8 12.7 1.0
CD1 A:ILE82 3.8 13.3 1.0
CB A:ASP81 3.9 17.8 1.0
N A:ASP81 4.0 15.9 1.0
CA A:HIS79 4.0 13.1 1.0
CG1 A:ILE82 4.0 14.7 1.0
C A:HIS79 4.0 13.2 1.0
N A:ILE82 4.0 15.2 1.0
N A:ARG80 4.2 13.9 1.0
O A:HOH192 4.3 23.5 1.0
CG A:HIS79 4.4 14.0 1.0
O A:GLY45 4.4 14.8 1.0
CD2 A:HIS79 4.4 13.7 1.0
CA A:ASP81 4.4 16.3 1.0
O A:HIS79 4.4 13.8 1.0
CB A:ILE82 4.6 14.9 1.0
CB A:SER47 4.7 13.5 0.5
CB A:SER47 4.7 13.2 0.5
C A:ASP81 4.7 15.6 1.0
CA A:GLY45 4.7 13.7 1.0
C A:GLY45 4.9 13.7 1.0
CA A:ILE82 4.9 14.6 1.0
C A:ARG80 5.0 15.1 1.0

Iodine binding site 7 out of 18 in 3f6q

Go back to Iodine Binding Sites List in 3f6q
Iodine binding site 7 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I408

b:27.8
occ:0.30
 NE2 A:GLN7 2.4 19.2 0.5
OE1 A:GLN7 2.5 20.0 0.5
O A:HOH402 2.5 35.7 1.0
CD A:GLN7 2.7 18.6 0.5
O A:HOH300 3.6 17.8 1.0
CG A:GLN7 3.8 17.4 0.5
CD1 A:TRP19 4.0 13.3 1.0
C A:ASP3 4.0 22.2 1.0
N A:ILE4 4.0 18.9 1.0
CG A:GLN7 4.2 17.0 0.5
NE2 A:GLN7 4.3 19.7 0.5
O A:ASP3 4.3 21.0 1.0
CA A:ILE4 4.4 16.7 1.0
CA A:ASP3 4.4 25.2 1.0
CD A:GLN7 4.5 19.7 0.5
CG A:TRP19 4.6 12.7 1.0
O A:ASP2 4.6 31.9 1.0
CB A:TRP19 4.7 13.2 1.0
O A:HOH428 4.7 33.3 1.0
NE1 A:TRP19 4.8 14.6 1.0
CB A:ILE4 4.9 16.6 1.0
O A:ALA15 5.0 12.2 1.0

Iodine binding site 8 out of 18 in 3f6q

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Iodine binding site 8 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I409

b:42.0
occ:0.30
 OE1 A:GLN84 1.7 24.0 0.5
CD A:GLN84 2.3 22.2 0.5
NE2 A:GLN84 3.0 23.5 0.5
O A:HOH434 3.2 46.6 1.0
CG A:GLN84 3.2 20.0 0.5
ND2 A:ASN122 3.5 19.4 1.0
NE2 A:GLN84 3.9 19.1 0.5
CG A:GLN84 3.9 18.1 0.5
CD A:GLN84 4.0 20.0 0.5
O A:HOH194 4.0 51.4 1.0
O A:HOH375 4.1 31.6 1.0
CB A:GLN84 4.3 18.4 0.5
CG A:ASN122 4.4 17.9 1.0
OD1 A:ASN122 4.5 22.0 1.0
CB A:GLN84 4.5 17.9 0.5
CG A:ASP118 4.6 17.2 1.0
CB A:ASP118 4.8 15.7 1.0
OD2 A:ASP118 4.8 19.3 1.0
OE1 A:GLN84 4.8 21.5 0.5
OD1 A:ASP118 4.9 18.4 1.0

Iodine binding site 9 out of 18 in 3f6q

Go back to Iodine Binding Sites List in 3f6q
Iodine binding site 9 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I410

b:25.5
occ:0.35
 O A:HOH431 3.2 27.5 1.0
O A:HOH324 3.2 31.4 1.0
O A:TRP110 3.4 14.0 1.0
C A:TRP110 3.6 12.8 1.0
O A:HOH396 3.7 19.1 1.0
CA B:CYS13 3.8 23.2 1.0
CA A:TRP110 4.1 12.5 1.0
O B:ARG12 4.1 22.0 1.0
N A:GLY111 4.1 12.8 1.0
O B:CYS13 4.2 24.2 1.0
O A:PHE109 4.2 12.2 1.0
CB B:CYS13 4.3 23.5 1.0
O A:HOH197 4.3 27.1 1.0
CE3 A:TRP110 4.3 13.3 1.0
CA A:GLY111 4.4 13.8 1.0
C B:CYS13 4.4 24.4 1.0
NH1 B:ARG12 4.4 14.9 1.0
N B:CYS13 4.8 22.5 1.0
C B:ARG12 4.8 21.2 1.0
CZ B:ARG12 4.9 16.5 1.0
CZ3 A:TRP110 4.9 15.0 1.0
NH2 B:ARG12 4.9 16.9 1.0

Iodine binding site 10 out of 18 in 3f6q

Go back to Iodine Binding Sites List in 3f6q
Iodine binding site 10 out of 18 in the Crystal Structure of Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain


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 Integrin-Linked Kinase Ankyrin Repeat Domain in Complex with PINCH1 LIM1 Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I411

b:28.6
occ:0.30
 OE1 A:GLU10 2.4 30.8 1.0
OE1 A:GLN7 2.7 19.8 0.5
CD A:GLN7 3.4 19.7 0.5
ND2 A:ASN12 3.5 19.6 1.0
CD A:GLU10 3.7 27.8 1.0
NE2 A:GLN7 3.7 19.7 0.5
OD1 A:ASP2 3.8 39.1 1.0
CB A:ASN12 3.9 15.6 1.0
CG A:GLN7 4.2 17.0 0.5
CG A:ASN12 4.2 18.4 1.0
CB A:GLU10 4.2 18.2 1.0
CA A:GLN7 4.3 15.5 0.5
CA A:GLN7 4.4 15.5 0.5
OE2 A:GLU10 4.5 30.0 1.0
CG A:GLU10 4.5 21.2 1.0
CG A:ASP2 4.6 36.4 1.0
OD2 A:ASP2 4.7 39.1 1.0
O A:THR6 4.7 16.0 1.0
CG A:GLN7 4.7 17.4 0.5
I A:IOD412 4.7 29.1 0.2
CB A:GLN7 4.8 15.9 0.5
N A:GLN7 4.8 15.3 1.0
CG2 A:THR6 4.8 18.4 1.0
CB A:GLN7 4.9 15.9 0.5
C A:THR6 4.9 15.7 1.0

Reference:

B.P.Chiswell, R.Zhang, J.W.Murphy, T.J.Boggon, D.A.Calderwood. The Structural Basis of Integrin-Linked Kinase-Pinch Interactions. Proc.Natl.Acad.Sci.Usa V. 105 20677 2008.
ISSN: ISSN 0027-8424
PubMed: 19074270
DOI: 10.1073/PNAS.0811415106
Page generated: Sun Aug 11 15:07:15 2024

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