Zinc in PDB 6w8i: Ternary Complex Structure - Btk Ciap Compound 15

All present enzymatic activity of Ternary Complex Structure - Btk Ciap Compound 15:
2.3.2.27; 2.7.10.2;

The structure of Ternary Complex Structure - Btk Ciap Compound 15, PDB code: 6w8i was solved by M.F.Calabrese, J.S.Schiemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.74 / 3.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.250, 109.490, 188.740, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25.1

The structure of Ternary Complex Structure - Btk Ciap Compound 15 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Ternary Complex Structure - Btk Ciap Compound 15 (pdb code 6w8i). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Ternary Complex Structure - Btk Ciap Compound 15, PDB code: 6w8i:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Ternary Complex Structure - Btk Ciap Compound 15


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn501 b:28.4 occ:1.00 NE2 D:HIS326 2.2 39.2 1.0 SG D:CYS333 2.3 44.8 1.0 SG D:CYS306 2.3 33.6 1.0 SG D:CYS309 2.4 41.3 1.0 CE1 D:HIS326 2.8 38.4 1.0 CB D:CYS306 3.2 30.3 1.0 CB D:CYS309 3.4 38.1 1.0 CD2 D:HIS326 3.4 40.0 1.0 CB D:CYS333 3.4 41.3 1.0 N D:CYS309 3.6 37.9 1.0 ND1 D:HIS326 4.1 39.1 1.0 CA D:CYS309 4.1 38.0 1.0 CG D:HIS326 4.3 38.2 1.0 CB D:CYS308 4.4 38.0 1.0 CA D:CYS306 4.6 30.3 1.0 CA D:CYS333 4.7 41.4 1.0 C D:CYS308 4.7 41.2 1.0 SG D:CYS308 4.7 42.3 1.0 N D:CYS308 4.8 38.5 1.0 CA D:CYS308 4.8 38.0 1.0 C D:CYS309 4.9 41.7 1.0

Zinc binding site 2 out of 3 in the Ternary Complex Structure - Btk Ciap Compound 15


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn501 b:33.5 occ:1.00 SG E:CYS306 2.2 29.9 1.0 SG E:CYS333 2.2 32.6 1.0 NE2 E:HIS326 2.4 35.6 1.0 SG E:CYS309 2.5 38.0 1.0 CE1 E:HIS326 3.1 34.8 1.0 CB E:CYS306 3.2 26.4 1.0 CB E:CYS333 3.2 29.7 1.0 CB E:CYS309 3.5 34.5 1.0 N E:CYS309 3.6 33.6 1.0 CD2 E:HIS326 3.6 36.1 1.0 CA E:CYS309 4.1 34.0 1.0 CB E:CYS308 4.3 34.8 1.0 ND1 E:HIS326 4.3 35.3 1.0 CA E:CYS333 4.5 30.6 1.0 C E:CYS308 4.5 37.6 1.0 CG E:HIS326 4.6 34.3 1.0 N E:CYS308 4.6 34.7 1.0 CA E:CYS306 4.6 26.8 1.0 CA E:CYS308 4.7 34.4 1.0 CB E:PHE335 4.8 32.8 1.0

Zinc binding site 3 out of 3 in the Ternary Complex Structure - Btk Ciap Compound 15


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Ternary Complex Structure - Btk Ciap Compound 15 within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn501 b:60.1 occ:1.00 SG F:CYS333 2.2 51.5 1.0 SG F:CYS306 2.3 62.9 1.0 NE2 F:HIS326 2.5 45.1 1.0 SG F:CYS309 2.6 59.4 1.0 CE1 F:HIS326 2.9 45.1 1.0 CB F:CYS306 3.3 59.7 1.0 CB F:CYS333 3.3 47.1 1.0 N F:CYS309 3.5 57.0 1.0 CB F:CYS309 3.5 56.0 1.0 CD2 F:HIS326 3.8 45.0 1.0 CB F:CYS308 3.9 56.4 1.0 CA F:CYS309 4.1 56.9 1.0 ND1 F:HIS326 4.2 45.8 1.0 C F:CYS308 4.4 60.5 1.0 N F:CYS308 4.4 59.1 1.0 CA F:CYS308 4.4 57.5 1.0 CA F:CYS333 4.6 46.2 1.0 CG F:HIS326 4.6 43.5 1.0 CA F:CYS306 4.7 60.9 1.0 CB F:PHE335 4.8 51.6 1.0 CD2 F:PHE335 4.9 56.4 1.0 C F:CYS309 5.0 62.2 1.0

M.F.Calabrese, J.S.Schiemer, R.Horst, Y.Meng, J.Montgomery, Y.Xu, X.Feng, K.Borzilleri, D.P.Uccello, C.Leverett, S.Brown, Y.Che, M.F.Brown, M.M.Hayward, A.M.Gilbert, M.C.Noe. Structural Characterization of Btk:Protac:Ciap Ternary Complexes: From Snapshots to Ensembles Nat.Chem.Biol. 2020.
ISSN: ESSN 1552-4469