Iodine in PDB 1f3m: Crystal Structure of Human Serine/Threonine Kinase PAK1

The structure of Crystal Structure of Human Serine/Threonine Kinase PAK1, PDB code: 1f3m was solved by M.Lei, W.Lu, W.Meng, M.-C.Parrini, M.J.Eck, B.J.Mayer, S.C.Harrison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.08 / 2.30
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	94.583, 94.583, 147.497, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 25.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Human Serine/Threonine Kinase PAK1 (pdb code 1f3m). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 28 binding sites of Iodine where determined in the Crystal Structure of Human Serine/Threonine Kinase PAK1, PDB code: 1f3m:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:41.0 occ:0.91 O A:HOH663 3.1 42.2 1.0 O A:HOH672 3.5 45.7 1.0 ND2 A:ASN132 3.5 29.3 1.0 CA A:ASN132 3.9 32.5 1.0 CG A:GLN102 4.1 39.1 1.0 CB A:ASN132 4.2 29.4 1.0 CD1 A:LEU106 4.2 27.9 1.0 CD2 A:TYR131 4.2 30.2 1.0 O B:HOH640 4.4 40.8 1.0 CG A:ASN132 4.4 32.5 1.0 CE2 A:TYR131 4.4 31.2 1.0 CB A:LYS135 4.4 41.7 1.0 N A:ASN132 4.6 31.3 1.0 NE2 A:GLN102 4.7 43.0 1.0 CG A:LYS135 4.8 43.1 1.0 NE1 A:TRP103 4.8 26.7 1.0 O A:ASN132 4.9 33.0 1.0 CD1 A:TRP103 5.0 27.1 1.0 C A:ASN132 5.0 32.9 1.0 CG2 A:THR136 5.0 43.5 1.0

Iodine binding site 2 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I605 b:56.5 occ:0.39 O C:HOH653 2.9 64.2 1.0 CG C:PRO428 4.0 37.7 1.0 CD1 A:TYR131 4.0 31.6 1.0 CD C:PRO428 4.0 38.1 1.0 CD1 C:LEU473 4.2 28.3 1.0 O C:GLY426 4.3 55.9 1.0 CE1 A:TYR131 4.4 32.3 1.0 CG A:TYR131 4.7 30.6 1.0 CE2 A:PHE130 4.8 26.3 1.0 CA A:TYR131 4.8 28.8 1.0 CB A:LYS134 5.0 36.9 1.0 CG C:LEU473 5.0 29.0 1.0 CD2 C:LEU473 5.0 26.4 1.0

Iodine binding site 3 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I607 b:44.1 occ:0.59 O A:HOH638 3.1 38.4 1.0 NZ A:LYS114 3.6 45.8 1.0 NE2 A:GLN117 3.8 36.3 1.0 CD2 A:LEU107 3.9 28.3 1.0 O A:HOH693 3.9 56.5 1.0 CA A:GLN108 4.0 36.6 1.0 CG A:LEU107 4.1 30.0 1.0 O A:LEU107 4.2 33.1 1.0 N A:GLN108 4.2 34.7 1.0 C A:LEU107 4.3 32.7 1.0 CE A:LYS114 4.3 45.2 1.0 OE1 A:GLN117 4.5 41.4 1.0 CB A:LEU107 4.6 29.8 1.0 CD A:GLN117 4.6 39.0 1.0 O A:HOH699 4.7 74.6 1.0 O A:HOH703 4.8 68.1 1.0 CB A:GLN108 4.8 39.9 1.0

Iodine binding site 4 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I614 b:47.2 occ:0.39 CG A:LYS119 3.7 42.7 1.0 CD A:LYS119 3.8 44.0 1.0 O C:HOH695 4.7 52.8 1.0 O A:LYS119 4.9 38.9 1.0

Iodine binding site 5 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I620 b:64.6 occ:0.39 CE A:LYS134 3.1 43.2 1.0 O C:HOH737 3.8 53.4 1.0 O C:HOH702 3.8 44.2 1.0 CE C:MET431 3.9 34.5 1.0 CG C:PRO428 3.9 37.7 1.0 NZ A:LYS134 3.9 44.2 1.0 CB C:PRO428 4.2 33.9 1.0 CD A:LYS134 4.3 41.5 1.0 CG A:LYS134 4.3 38.9 1.0 CB A:LYS134 4.4 36.9 1.0 SD C:MET431 4.9 40.2 1.0

Iodine binding site 6 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I626 b:50.3 occ:0.33 O B:HOH643 3.4 75.8 1.0 O B:HOH678 3.5 80.9 1.0 O A:HOH720 3.7 72.2 1.0 N B:PHE89 3.8 34.1 1.0 O B:HOH664 3.9 69.0 1.0 CA B:GLY88 4.0 33.8 1.0 CA A:THR136 4.1 45.1 1.0 O A:LYS135 4.1 42.5 1.0 CG2 A:THR136 4.1 43.5 1.0 O B:PHE89 4.2 33.7 1.0 CB A:THR136 4.4 44.2 1.0 C B:GLY88 4.4 34.0 1.0 CA B:PHE89 4.8 33.8 1.0 C A:THR136 4.8 47.8 1.0 C B:PHE89 4.9 33.2 1.0 C A:LYS135 4.9 42.1 1.0 O A:THR136 4.9 48.6 1.0 N A:THR136 4.9 43.5 1.0 O B:VAL87 5.0 31.9 1.0

Iodine binding site 7 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ C:I602 b:34.6 occ:0.59 OD1 C:ASN468 2.5 41.9 1.0 O A:HOH631 3.2 28.1 1.0 CG C:ASN468 3.2 41.9 1.0 ND2 C:ASN468 3.2 45.0 1.0 O A:HOH716 3.4 94.3 1.0 O A:HOH640 3.7 47.5 1.0 CD1 C:LEU470 3.7 30.1 1.0 I C:IOD616 3.7 51.7 0.4 N C:LEU470 3.8 27.2 1.0 CG C:LEU470 4.0 30.4 1.0 CB C:LEU470 4.0 27.8 1.0 CD C:PRO469 4.1 33.9 1.0 CB C:PRO469 4.3 31.8 1.0 N C:PRO469 4.3 33.6 1.0 O A:THR109 4.5 33.6 1.0 CA C:LEU470 4.6 27.2 1.0 CG C:PRO469 4.6 30.9 1.0 CB C:ASN468 4.6 37.9 1.0 CA A:SER110 4.7 31.8 1.0 CA C:PRO469 4.7 31.8 1.0 C C:PRO469 4.8 29.9 1.0 C C:ASN468 4.8 34.5 1.0 CE1 A:TYR131 4.9 32.3 1.0 OH A:TYR131 4.9 34.9 1.0

Iodine binding site 8 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ C:I609 b:46.6 occ:0.55 O C:HOH628 3.1 31.5 1.0 CB C:SER511 3.9 39.6 1.0 CG C:LYS444 4.1 34.0 1.0 CE C:LYS444 4.2 33.8 1.0 CB C:PRO443 4.2 35.5 1.0 CG C:PRO443 4.4 34.5 1.0 CD C:PRO443 4.6 36.0 1.0 CD C:LYS444 4.7 34.5 1.0 CA C:SER511 4.8 37.7 1.0 N C:LYS444 4.9 34.5 1.0 O C:HOH642 4.9 37.5 1.0

Iodine binding site 9 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ C:I610 b:40.3 occ:0.47 N C:ASN466 3.6 42.2 1.0 CA C:TYR464 3.9 34.0 1.0 C C:TYR464 3.9 35.8 1.0 N C:GLU467 4.0 39.8 1.0 N C:LEU465 4.0 38.6 1.0 OE1 C:GLU467 4.0 49.2 1.0 CB C:ASN466 4.1 43.4 1.0 CA C:ASN466 4.1 42.0 1.0 C C:ASN466 4.2 40.9 1.0 N C:TYR464 4.2 34.0 1.0 O C:HOH650 4.3 36.6 1.0 O C:TYR464 4.4 37.3 1.0 CB C:GLU467 4.4 41.1 1.0 C C:LEU465 4.6 42.5 1.0 CA C:GLU467 4.7 40.0 1.0 ND2 C:ASN466 4.7 45.6 1.0 CA C:LEU465 4.8 41.4 1.0 CD C:GLU467 4.9 46.8 1.0 CG C:ASN466 4.9 45.1 1.0 O C:ASN466 5.0 41.4 1.0

Iodine binding site 10 out of 28 in the Crystal Structure of Human Serine/Threonine Kinase PAK1


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 Human Serine/Threonine Kinase PAK1 within 5.0Å range: probe atom residue distance (Å) B Occ C:I611 b:40.0 occ:0.44 N C:GLY364 3.6 32.8 1.0 CE C:LYS525 4.0 42.3 1.0 CG C:ASP362 4.1 41.2 1.0 OD1 C:ASP362 4.1 41.8 1.0 CA C:GLY364 4.1 30.5 1.0 CB C:ASP362 4.3 39.6 1.0 N C:GLU363 4.4 36.0 1.0 NZ C:LYS525 4.4 44.7 1.0 OD2 C:ASP362 4.4 43.2 1.0 C C:GLU363 4.6 33.1 1.0 CB C:GLU363 4.6 32.7 1.0 O C:HOH781 4.6 67.9 1.0 CA C:GLU363 4.7 34.0 1.0 CD C:LYS525 4.8 41.9 1.0 O C:HOH723 4.8 45.7 1.0

M.Lei, W.Lu, W.Meng, M.C.Parrini, M.J.Eck, B.J.Mayer, S.C.Harrison. Structure of PAK1 in An Autoinhibited Conformation Reveals A Multistage Activation Switch. Cell(Cambridge,Mass.) V. 102 387 2000.
ISSN: ISSN 0092-8674
PubMed: 10975528
DOI: 10.1016/S0092-8674(00)00043-X