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Iodine in PDB 6g3a: Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin

Enzymatic activity of Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin

All present enzymatic activity of Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin, PDB code: 6g3a was solved by C.Heroven, A.Chaikuad, C.Bountra, C.H.Arrowsmith, A.M.Edwards, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.00 / 1.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.351, 78.700, 79.800, 90.00, 90.00, 90.00
R / Rfree (%) 15 / 17.5

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin (pdb code 6g3a). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin, PDB code: 6g3a:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in 6g3a

Go back to Iodine Binding Sites List in 6g3a
Iodine binding site 1 out of 6 in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin


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 Haspin F605T Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I800

b:29.5
occ:0.20
 I A:IOD801 1.6 17.7 0.1
O5' A:5ID805 3.0 16.4 1.0
NZ A:LYS511 3.2 22.8 1.0
CE A:LYS511 3.5 19.4 1.0
O A:HOH837 3.6 19.4 1.0
IAE A:5ID805 3.6 7.5 0.3
CB A:ASP687 3.8 17.1 0.5
OD2 A:ASP687 3.8 18.0 0.5
CD A:LYS511 3.8 16.7 1.0
I A:IOD801 3.9 23.9 0.3
CB A:ASP687 3.9 17.2 0.5
CG A:ASP687 4.0 19.1 0.5
C8 A:5ID805 4.0 13.1 1.0
CD1 A:ILE686 4.1 15.1 1.0
CZ A:PHE495 4.1 15.6 1.0
OD1 A:ASP687 4.1 19.5 0.5
CG A:ASP687 4.2 20.3 0.5
CA A:ASP687 4.2 15.1 0.5
CA A:ASP687 4.2 15.0 0.5
I A:IOD801 4.2 21.4 0.1
CE2 A:PHE495 4.3 17.7 1.0
C7 A:5ID805 4.3 11.6 1.0
C5' A:5ID805 4.4 16.3 1.0
O A:HOH870 4.5 34.2 1.0
N A:ASP687 4.5 14.5 1.0
CE1 A:PHE495 4.7 15.3 1.0
CG1 A:ILE686 4.8 13.3 1.0
CG A:LYS511 4.8 13.0 1.0
CG2 A:VAL498 4.8 12.4 1.0
CB A:ILE686 4.8 12.6 1.0
OD1 A:ASP687 4.9 20.4 0.5
I A:IOD801 4.9 15.8 0.1
OD2 A:ASP687 4.9 21.8 0.5

Iodine binding site 2 out of 6 in 6g3a

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Iodine binding site 2 out of 6 in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin


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 Haspin F605T Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I801

b:21.4
occ:0.10
 I A:IOD801 0.0 21.4 0.1
IAE A:5ID805 1.7 7.5 0.3
I A:IOD801 1.8 15.8 0.1
I A:IOD801 2.2 23.9 0.3
I A:IOD801 2.7 17.7 0.1
O A:HOH976 2.9 21.4 1.0
C7 A:5ID805 3.7 11.6 1.0
OG1 A:THR605 3.8 14.0 1.0
CG2 A:THR605 3.8 15.8 1.0
O A:HOH822 4.0 26.3 1.0
CD A:LYS511 4.2 16.7 1.0
I A:IOD800 4.2 29.5 0.2
CB A:THR605 4.3 12.9 1.0
N6 A:5ID805 4.4 12.8 1.0
CB A:LYS511 4.5 11.9 1.0
C5 A:5ID805 4.6 12.4 1.0
CG2 A:ILE557 4.7 13.4 1.0
C8 A:5ID805 4.7 13.1 1.0
CG2 A:ILE686 4.7 15.0 1.0
CB A:ILE686 4.8 12.6 1.0
CG A:LYS511 5.0 13.0 1.0
C6 A:5ID805 5.0 12.6 1.0

Iodine binding site 3 out of 6 in 6g3a

Go back to Iodine Binding Sites List in 6g3a
Iodine binding site 3 out of 6 in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin


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 Haspin F605T Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I801

b:17.7
occ:0.05
 I A:IOD801 0.0 17.7 0.1
I A:IOD800 1.6 29.5 0.2
IAE A:5ID805 2.4 7.5 0.3
I A:IOD801 2.4 23.9 0.3
I A:IOD801 2.7 21.4 0.1
I A:IOD801 3.5 15.8 0.1
NZ A:LYS511 3.5 22.8 1.0
CD A:LYS511 3.6 16.7 1.0
C7 A:5ID805 3.7 11.6 1.0
CE A:LYS511 3.9 19.4 1.0
C8 A:5ID805 4.0 13.1 1.0
N A:ASP687 4.0 14.5 1.0
CD1 A:ILE686 4.0 15.1 1.0
CB A:ILE686 4.1 12.6 1.0
CA A:ASP687 4.1 15.1 0.5
CA A:ASP687 4.1 15.0 0.5
CB A:ASP687 4.2 17.1 0.5
O5' A:5ID805 4.2 16.4 1.0
CB A:ASP687 4.3 17.2 0.5
O A:HOH830 4.5 24.9 1.0
CG1 A:ILE686 4.5 13.3 1.0
CG A:ASP687 4.7 19.1 0.5
CG2 A:ILE686 4.7 15.0 1.0
CG A:LYS511 4.8 13.0 1.0
OD1 A:ASP687 4.8 19.5 0.5
C A:ILE686 4.9 13.6 1.0
CG A:ASP687 4.9 20.3 0.5
OD2 A:ASP687 4.9 18.0 0.5
O A:HOH837 4.9 19.4 1.0
CA A:ILE686 5.0 11.6 1.0

Iodine binding site 4 out of 6 in 6g3a

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Iodine binding site 4 out of 6 in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin


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 Haspin F605T Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I801

b:23.9
occ:0.30
 I A:IOD801 0.0 23.9 0.3
I A:IOD801 2.2 21.4 0.1
I A:IOD801 2.3 15.8 0.1
I A:IOD801 2.4 17.7 0.1
IAE A:5ID805 3.1 7.5 0.3
O A:HOH830 3.1 24.9 1.0
O A:HOH822 3.2 26.3 1.0
N A:ASP687 3.5 14.5 1.0
I A:IOD800 3.9 29.5 0.2
CB A:ILE686 4.0 12.6 1.0
CA A:ASP687 4.1 15.1 0.5
CA A:ASP687 4.1 15.0 0.5
CG2 A:ILE557 4.4 13.4 1.0
CA A:ILE686 4.4 11.6 1.0
NZ A:LYS511 4.5 22.8 1.0
CG2 A:ILE686 4.5 15.0 1.0
CD A:LYS511 4.5 16.7 1.0
C A:ILE686 4.5 13.6 1.0
OE2 A:GLU535 4.7 18.7 0.5
O A:HOH820 4.7 29.9 1.0
CE2 A:TYR688 4.7 14.1 1.0
CG2 A:THR605 4.9 15.8 1.0
O A:HOH976 4.9 21.4 1.0
CD2 A:TYR688 4.9 14.4 1.0
CB A:ASP687 4.9 17.1 0.5

Iodine binding site 5 out of 6 in 6g3a

Go back to Iodine Binding Sites List in 6g3a
Iodine binding site 5 out of 6 in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin


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 Haspin F605T Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I801

b:15.8
occ:0.05
 I A:IOD801 0.0 15.8 0.1
I A:IOD801 1.8 21.4 0.1
I A:IOD801 2.3 23.9 0.3
O A:HOH976 3.0 21.4 1.0
O A:HOH822 3.2 26.3 1.0
IAE A:5ID805 3.3 7.5 0.3
I A:IOD801 3.5 17.7 0.1
CG2 A:THR605 3.6 15.8 1.0
CD A:LYS511 3.7 16.7 1.0
CB A:LYS511 4.1 11.9 1.0
CB A:LEU603 4.1 15.0 1.0
O A:HOH830 4.2 24.9 1.0
CD2 A:LEU603 4.3 24.7 1.0
O A:HOH820 4.5 29.9 1.0
CG A:LYS511 4.5 13.0 1.0
OG1 A:THR605 4.5 14.0 1.0
CG A:LEU603 4.6 18.2 1.0
CB A:THR605 4.7 12.9 1.0
CE A:LYS511 4.8 19.4 1.0
OE2 A:GLU535 4.8 18.7 0.5
NZ A:LYS511 4.8 22.8 1.0
CD1 A:LEU603 4.8 24.3 1.0
I A:IOD800 4.9 29.5 0.2

Iodine binding site 6 out of 6 in 6g3a

Go back to Iodine Binding Sites List in 6g3a
Iodine binding site 6 out of 6 in the Crystal Structure of Haspin F605T Mutant in Complex with 5- Iodotubercidin


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 Haspin F605T Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I805

b:7.5
occ:0.30
 IAE A:5ID805 0.0 7.5 0.3
I A:IOD801 1.7 21.4 0.1
C7 A:5ID805 2.1 11.6 1.0
I A:IOD801 2.4 17.7 0.1
C8 A:5ID805 3.1 13.1 1.0
I A:IOD801 3.1 23.9 0.3
C5 A:5ID805 3.2 12.4 1.0
I A:IOD801 3.3 15.8 0.1
I A:IOD800 3.6 29.5 0.2
N6 A:5ID805 3.6 12.8 1.0
O A:HOH976 3.7 21.4 1.0
C6 A:5ID805 3.8 12.6 1.0
CG2 A:ILE686 4.2 15.0 1.0
N9 A:5ID805 4.2 13.2 1.0
OG1 A:THR605 4.2 14.0 1.0
CD1 A:ILE686 4.3 15.1 1.0
CB A:ILE686 4.3 12.6 1.0
C4 A:5ID805 4.3 12.8 1.0
CD A:LYS511 4.7 16.7 1.0
CG1 A:VAL498 4.8 12.1 1.0
CB A:LYS511 4.9 11.9 1.0
CG1 A:ILE686 4.9 13.3 1.0

Reference:

C.Heroven, V.Georgi, G.K.Ganotra, P.Brennan, F.Wolfreys, R.C.Wade, A.E.Fernandez-Montalvan, A.Chaikuad, S.Knapp. Halogen-Aromatic Pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl. V. 57 7220 2018.
ISSN: ESSN 1521-3773
PubMed: 29601130
DOI: 10.1002/ANIE.201801666
Page generated: Sun Aug 11 23:13:53 2024

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