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Zinc in PDB 5lba: Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.

Enzymatic activity of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.

All present enzymatic activity of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.:
3.6.4.12;

Protein crystallography data

The structure of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening., PDB code: 5lba was solved by J.A.Newman, H.Aitkenhead, R.Talon, P.Savitsky, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.49 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 63.926, 85.261, 105.915, 109.90, 90.02, 97.01
R / Rfree (%) 23.7 / 30.3

Other elements in 5lba:

The structure of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. (pdb code 5lba). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening., PDB code: 5lba:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5lba

Go back to Zinc Binding Sites List in 5lba
Zinc binding site 1 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn502

b:35.7
occ:1.00
 SG B:CYS434 2.4 43.2 1.0
SG B:CYS427 2.4 41.4 1.0
SG B:CYS431 2.5 34.2 1.0
SG B:CYS411 2.5 27.4 1.0
CB B:CYS431 3.1 33.6 1.0
CB B:CYS427 3.2 49.8 1.0
CB B:CYS411 3.2 24.6 1.0
CB B:CYS434 3.3 47.5 1.0
CA B:CYS411 3.6 26.3 1.0
N B:ARG412 4.0 27.7 1.0
N B:CYS431 4.2 34.9 1.0
CA B:CYS431 4.2 35.4 1.0
N B:CYS434 4.3 46.2 1.0
C B:CYS411 4.3 28.8 1.0
CA B:CYS434 4.4 49.6 1.0
CD2 B:HIS413 4.6 31.9 1.0
C B:GLY430 4.7 36.8 1.0
CA B:CYS427 4.7 52.1 1.0
N B:HIS413 4.7 31.2 1.0
C B:CYS431 4.9 35.5 1.0
O B:CYS431 4.9 38.5 1.0
N B:GLY430 4.9 49.7 1.0
N B:CYS411 4.9 26.4 1.0

Zinc binding site 2 out of 4 in 5lba

Go back to Zinc Binding Sites List in 5lba
Zinc binding site 2 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn503

b:53.8
occ:1.00
 SG A:CYS434 2.4 49.0 1.0
SG A:CYS431 2.9 48.5 1.0
CB A:CYS434 2.9 65.7 1.0
SG A:CYS411 3.0 41.2 1.0
CB A:CYS431 3.0 49.1 1.0
CB A:CYS427 3.0 87.8 1.0
N A:CYS431 3.7 53.5 1.0
CA A:CYS431 3.9 52.5 1.0
CD2 A:HIS413 3.9 35.2 1.0
CA A:CYS427 4.0 82.2 1.0
CA A:CYS434 4.2 72.2 1.0
CB A:CYS411 4.3 35.9 1.0
SG A:CYS427 4.4 88.4 1.0
C A:GLY430 4.4 67.5 1.0
O A:CYS431 4.4 55.2 1.0
N A:CYS434 4.4 68.8 1.0
C A:CYS431 4.6 57.6 1.0
N A:ARG412 4.6 44.9 1.0
CA A:CYS411 4.7 39.4 1.0
CG A:HIS413 4.8 33.0 1.0
N A:GLY430 4.8 77.2 1.0
N A:HIS413 4.9 49.3 1.0
NE2 A:HIS413 4.9 34.2 1.0
CA A:GLY430 4.9 72.6 1.0
C A:CYS427 5.0 75.8 1.0
CB A:HIS413 5.0 37.7 1.0

Zinc binding site 3 out of 4 in 5lba

Go back to Zinc Binding Sites List in 5lba
Zinc binding site 3 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn502

b:35.0
occ:1.00
 SG C:CYS427 2.3 35.2 1.0
SG C:CYS411 2.3 27.1 1.0
SG C:CYS431 2.3 24.2 1.0
SG C:CYS434 2.4 32.1 1.0
CB C:CYS431 3.1 25.1 1.0
CB C:CYS434 3.1 30.4 1.0
CB C:CYS411 3.3 24.3 1.0
CB C:CYS427 3.6 39.0 1.0
CA C:CYS411 3.8 24.1 1.0
N C:CYS427 3.8 37.0 1.0
N C:CYS431 4.0 30.0 1.0
CA C:CYS431 4.1 26.9 1.0
N C:CYS434 4.1 28.3 1.0
CA C:CYS427 4.2 38.3 1.0
N C:ARG412 4.2 23.6 1.0
CA C:CYS434 4.2 31.4 1.0
C C:CYS411 4.4 24.9 1.0
N C:ALA428 4.4 40.3 1.0
CD2 C:HIS413 4.4 27.4 1.0
O C:CYS431 4.5 25.7 1.0
C C:CYS427 4.6 39.4 1.0
C C:CYS431 4.6 25.8 1.0
C C:GLY430 4.6 32.8 1.0
N C:HIS413 4.7 26.2 1.0
N C:GLY430 4.9 34.9 1.0
CB C:HIS413 4.9 27.7 1.0
C C:ALA426 5.0 34.2 1.0

Zinc binding site 4 out of 4 in 5lba

Go back to Zinc Binding Sites List in 5lba
Zinc binding site 4 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn502

b:26.6
occ:1.00
 SG D:CYS427 2.2 32.9 1.0
SG D:CYS411 2.3 29.1 1.0
SG D:CYS431 2.3 18.8 1.0
SG D:CYS434 2.4 26.1 1.0
CB D:CYS434 3.1 26.5 1.0
CB D:CYS411 3.3 26.5 1.0
CB D:CYS431 3.4 20.3 1.0
CB D:CYS427 3.5 36.7 1.0
CA D:CYS411 3.8 24.4 1.0
N D:CYS427 3.9 38.0 1.0
N D:CYS431 4.1 21.7 1.0
N D:ARG412 4.1 22.0 1.0
CA D:CYS427 4.2 36.0 1.0
N D:CYS434 4.2 27.7 1.0
N D:ALA428 4.2 36.3 1.0
CA D:CYS431 4.2 20.3 1.0
CA D:CYS434 4.2 29.0 1.0
C D:CYS411 4.3 22.8 1.0
CD2 D:HIS413 4.4 29.8 1.0
C D:CYS427 4.6 36.2 1.0
O D:CYS431 4.6 19.8 1.0
C D:GLY430 4.6 23.9 1.0
C D:CYS431 4.7 19.9 1.0
N D:HIS413 4.7 25.7 1.0
N D:GLY430 4.9 29.2 1.0
CB D:HIS413 4.9 27.8 1.0
C D:ALA426 4.9 37.4 1.0

Reference:

J.A.Newman, R.Talon, H.Aitkenhead, P.Savitsky, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi. Crystal Structure of Human RECQL5 Helicase in Complex with 3D Fragment (1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea) To Be Published.
Page generated: Sun Oct 27 20:53:51 2024

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