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Iodine in PDB 6g39: Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin

Enzymatic activity of Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin

All present enzymatic activity of Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin, PDB code: 6g39 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) 22.01 / 1.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.820, 78.990, 79.540, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 17.5

Other elements in 6g39:

The structure of Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin also contains other interesting chemical elements:

Sodium (Na) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin (pdb code 6g39). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of Haspin F605Y Mutant in Complex with 5- Iodotubercidin, PDB code: 6g39:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 6g39

Go back to Iodine Binding Sites List in 6g39
Iodine binding site 1 out of 4 in the Crystal Structure of Haspin F605Y 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 F605Y Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I802

b:16.4
occ:0.35
 IAE A:5ID802 0.0 16.4 0.3
I A:IOD803 1.9 25.1 0.1
C7 A:5ID802 2.1 15.2 0.7
C7 A:5ID802 2.1 13.8 0.3
I A:IOD803 2.6 27.4 0.3
C8 A:5ID802 3.1 15.1 0.7
C8 A:5ID802 3.1 13.6 0.3
C5 A:5ID802 3.1 15.3 0.7
C5 A:5ID802 3.1 13.3 0.3
O A:HOH1152 3.5 36.3 1.0
N6 A:5ID802 3.5 12.9 0.3
N6 A:5ID802 3.5 16.1 0.7
CD2 A:TYR605 3.6 15.8 1.0
I A:IOD803 3.7 21.8 0.2
C6 A:5ID802 3.8 12.7 0.3
C6 A:5ID802 3.8 15.1 0.7
CE2 A:TYR605 3.9 15.8 1.0
CG A:TYR605 4.2 14.7 1.0
N9 A:5ID802 4.3 16.1 0.7
N9 A:5ID802 4.3 13.7 0.3
C4 A:5ID802 4.3 15.5 0.7
C4 A:5ID802 4.3 13.2 0.3
CD1 A:ILE686 4.4 16.2 1.0
CG2 A:ILE686 4.4 15.8 1.0
CB A:ILE686 4.4 14.1 1.0
CB A:TYR605 4.7 14.7 1.0
CZ A:TYR605 4.7 16.2 1.0
CG1 A:VAL498 4.9 14.7 1.0
CD A:LYS511 4.9 18.7 1.0
CB A:LYS511 4.9 15.2 1.0
CD1 A:TYR605 4.9 15.1 1.0
CB A:ALA509 5.0 14.8 1.0

Iodine binding site 2 out of 4 in 6g39

Go back to Iodine Binding Sites List in 6g39
Iodine binding site 2 out of 4 in the Crystal Structure of Haspin F605Y 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 F605Y Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I803

b:25.1
occ:0.10
 I A:IOD803 0.0 25.1 0.1
IAE A:5ID802 1.9 16.4 0.3
O A:HOH1152 2.9 36.3 1.0
N6 A:5ID802 3.1 12.9 0.3
CG A:TYR605 3.2 14.7 1.0
N6 A:5ID802 3.2 16.1 0.7
CD2 A:TYR605 3.2 15.8 1.0
C7 A:5ID802 3.5 15.2 0.7
C7 A:5ID802 3.5 13.8 0.3
CG2 A:ILE557 3.5 15.1 0.5
CD1 A:TYR605 3.5 15.1 1.0
I A:IOD803 3.5 27.4 0.3
CE2 A:TYR605 3.5 15.8 1.0
CG2 A:ILE686 3.6 15.8 1.0
CB A:TYR605 3.7 14.7 1.0
CG2 A:ILE557 3.7 15.3 0.5
CG1 A:ILE557 3.8 16.2 0.5
CE1 A:TYR605 3.8 15.3 1.0
CZ A:TYR605 3.9 16.2 1.0
CB A:ILE686 3.9 14.1 1.0
C6 A:5ID802 3.9 12.7 0.3
C5 A:5ID802 4.0 13.3 0.3
C5 A:5ID802 4.0 15.3 0.7
C6 A:5ID802 4.0 15.1 0.7
CB A:ILE557 4.1 15.4 0.5
CG1 A:ILE557 4.1 16.4 0.5
CB A:ILE557 4.4 15.3 0.5
C8 A:5ID802 4.7 15.1 0.7
C8 A:5ID802 4.7 13.6 0.3
OH A:TYR605 4.8 17.4 1.0
CD1 A:ILE557 4.9 17.9 0.5
CA A:ILE686 4.9 13.6 1.0
CD1 A:ILE686 4.9 16.2 1.0

Iodine binding site 3 out of 4 in 6g39

Go back to Iodine Binding Sites List in 6g39
Iodine binding site 3 out of 4 in the Crystal Structure of Haspin F605Y 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 F605Y Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I803

b:21.8
occ:0.25
 I A:IOD803 0.0 21.8 0.2
I A:IOD803 1.8 27.4 0.3
O5' A:5ID802 2.9 22.1 0.7
O5' A:5ID802 2.9 16.5 0.3
NZ A:LYS511 3.4 22.2 1.0
O A:HOH928 3.5 24.8 1.0
CE A:LYS511 3.7 20.9 1.0
IAE A:5ID802 3.7 16.4 0.3
CB A:ASP687 3.8 17.6 1.0
C8 A:5ID802 3.9 15.1 0.7
CD A:LYS511 3.9 18.7 1.0
C8 A:5ID802 4.0 13.6 0.3
CG A:ASP687 4.0 22.5 1.0
CD1 A:ILE686 4.2 16.2 1.0
C5' A:5ID802 4.2 20.7 0.7
C7 A:5ID802 4.2 15.2 0.7
CZ A:PHE495 4.2 20.4 1.0
CA A:ASP687 4.3 15.8 1.0
C7 A:5ID802 4.3 13.8 0.3
O A:HOH1152 4.3 36.3 1.0
C5' A:5ID802 4.3 15.8 0.3
OD2 A:ASP687 4.4 29.3 1.0
OD1 A:ASP687 4.4 22.0 1.0
CE2 A:PHE495 4.5 21.7 1.0
O A:HOH909 4.5 35.8 1.0
N A:ASP687 4.6 15.1 1.0
CG2 A:VAL498 4.7 14.3 1.0
CE1 A:PHE495 4.9 19.6 1.0
CG A:LYS511 4.9 16.2 1.0
CG1 A:ILE686 4.9 14.8 1.0
OD1 A:ASN654 5.0 17.1 1.0

Iodine binding site 4 out of 4 in 6g39

Go back to Iodine Binding Sites List in 6g39
Iodine binding site 4 out of 4 in the Crystal Structure of Haspin F605Y 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 F605Y Mutant in Complex with 5- Iodotubercidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I803

b:27.4
occ:0.30
 I A:IOD803 0.0 27.4 0.3
I A:IOD803 1.8 21.8 0.2
O A:HOH1152 2.5 36.3 1.0
IAE A:5ID802 2.6 16.4 0.3
I A:IOD803 3.5 25.1 0.1
NZ A:LYS511 3.6 22.2 1.0
N A:ASP687 3.8 15.1 1.0
CD A:LYS511 3.8 18.7 1.0
CA A:ASP687 3.8 15.8 1.0
O A:HOH926 3.9 22.7 1.0
C7 A:5ID802 3.9 15.2 0.7
C7 A:5ID802 4.0 13.8 0.3
CE A:LYS511 4.0 20.9 1.0
CB A:ASP687 4.1 17.6 1.0
CB A:ILE686 4.2 14.1 1.0
C8 A:5ID802 4.2 15.1 0.7
CD1 A:ILE686 4.2 16.2 1.0
C8 A:5ID802 4.3 13.6 0.3
CE2 A:TYR605 4.4 15.8 1.0
O5' A:5ID802 4.5 16.5 0.3
O5' A:5ID802 4.5 22.1 0.7
CG A:ASP687 4.6 22.5 1.0
CG1 A:ILE686 4.6 14.8 1.0
C A:ILE686 4.8 14.2 1.0
OD1 A:ASP687 4.8 22.0 1.0
CZ A:TYR605 4.8 16.2 1.0
OE2 A:GLU535 4.9 24.8 1.0
OH A:TYR605 4.9 17.4 1.0
CG A:LYS511 4.9 16.2 1.0
CG2 A:ILE686 5.0 15.8 1.0
CA A:ILE686 5.0 13.6 1.0
CD2 A:TYR605 5.0 15.8 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 23:13:08 2024

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