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Zinc in PDB 6alb: Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One)

Enzymatic activity of Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One)

All present enzymatic activity of Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One):
2.3.1.48;

Protein crystallography data

The structure of Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One), PDB code: 6alb was solved by J.M.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.26 / 2.05
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 92.004, 60.635, 53.835, 90.00, 102.69, 90.00
R / Rfree (%) 22.1 / 24.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One) (pdb code 6alb). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One), PDB code: 6alb:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 6alb

Go back to Zinc Binding Sites List in 6alb
Zinc binding site 1 out of 3 in the Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1401

b:54.0
occ:1.00
 SG A:CYS1200 2.3 49.5 1.0
ND1 A:HIS1291 2.3 50.0 1.0
SG A:CYS1294 2.4 51.5 1.0
SG A:CYS1199 2.5 51.2 1.0
CG A:HIS1291 3.3 56.2 1.0
CB A:CYS1200 3.3 45.2 1.0
CE1 A:HIS1291 3.3 49.0 1.0
CB A:CYS1294 3.4 44.7 1.0
CB A:CYS1199 3.5 52.0 1.0
CB A:HIS1291 3.5 54.8 1.0
N A:CYS1200 3.5 60.3 1.0
CA A:CYS1200 3.9 57.4 1.0
C A:CYS1199 3.9 46.7 1.0
CA A:CYS1199 4.3 47.2 1.0
C A:CYS1200 4.4 41.9 1.0
CD2 A:HIS1291 4.4 49.4 1.0
N A:HIS1291 4.4 45.7 1.0
NE2 A:HIS1291 4.4 50.0 1.0
O A:HOH1533 4.5 50.3 1.0
O A:CYS1199 4.5 46.1 1.0
CA A:HIS1291 4.6 50.3 1.0
O A:CYS1200 4.6 42.5 1.0
CA A:CYS1294 4.8 44.4 1.0
N A:CYS1199 4.9 51.4 1.0
NH2 A:ARG1202 5.0 64.5 1.0

Zinc binding site 2 out of 3 in 6alb

Go back to Zinc Binding Sites List in 6alb
Zinc binding site 2 out of 3 in the Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1402

b:52.9
occ:1.00
 SG A:CYS1308 2.2 52.4 1.0
SG A:CYS1283 2.3 52.5 1.0
SG A:CYS1311 2.3 59.5 1.0
SG A:CYS1286 2.4 55.1 1.0
CB A:CYS1311 3.2 59.9 1.0
CB A:CYS1283 3.2 44.9 1.0
CB A:CYS1286 3.4 56.5 1.0
CB A:CYS1308 3.5 50.0 1.0
N A:CYS1286 3.8 58.2 1.0
N A:CYS1308 4.0 64.7 1.0
CA A:CYS1286 4.2 55.4 1.0
N A:CYS1311 4.2 66.5 1.0
CA A:CYS1308 4.2 50.0 1.0
CA A:CYS1311 4.3 67.6 1.0
O A:CYS1308 4.5 58.7 1.0
CB A:GLU1285 4.6 59.3 1.0
C A:CYS1308 4.6 52.6 1.0
CA A:CYS1283 4.7 45.8 1.0
NH1 A:ARG1288 4.9 44.5 1.0
C A:GLU1285 4.9 57.4 1.0
C A:CYS1286 5.0 59.9 1.0

Zinc binding site 3 out of 3 in 6alb

Go back to Zinc Binding Sites List in 6alb
Zinc binding site 3 out of 3 in the Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crebbp Bromodomain in Complex with Cpd 30 (1-(3-(3-(1-Methyl-1H- Pyrazol-4-Yl)Isoquinolin-8-Yl)-1-(Tetrahydro-2H-Pyran-4-Yl)-1,4,6,7- Tetrahydro-5H-Pyrazolo[4,3-C]Pyridin-5-Yl)Ethan-1-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1403

b:0.2
occ:1.00
 SG A:CYS1213 2.4 0.2 1.0
SG A:CYS1237 2.6 0.8 1.0
SG A:CYS1219 2.8 0.0 1.0
SG A:CYS1240 3.0 0.3 1.0
CB A:CYS1213 3.2 0.9 1.0
CB A:CYS1219 3.5 0.6 1.0
CB A:CYS1237 3.6 0.1 1.0
CB A:CYS1240 4.1 0.3 1.0
N A:CYS1237 4.4 0.6 1.0
CA A:CYS1237 4.6 0.7 1.0
CA A:CYS1213 4.6 0.2 1.0
CA A:CYS1219 4.8 0.3 1.0

Reference:

J.M.Murray, J.M.Murray. N/A N/A.
Page generated: Mon Oct 28 17:34:40 2024

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