Zinc in PDB 7ss8: Human P300 Complexed with A Proline-Based Inhibitor

All present enzymatic activity of Human P300 Complexed with A Proline-Based Inhibitor:
2.3.1.48;

The structure of Human P300 Complexed with A Proline-Based Inhibitor, PDB code: 7ss8 was solved by L.M.Shewchuk, R.A.Reid, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.81 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.855, 49.503, 110.602, 90, 102.27, 90
R / Rfree (%)	20 / 23

The structure of Human P300 Complexed with A Proline-Based Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the Human P300 Complexed with A Proline-Based Inhibitor (pdb code 7ss8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human P300 Complexed with A Proline-Based Inhibitor, PDB code: 7ss8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human P300 Complexed with A Proline-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human P300 Complexed with A Proline-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1701 b:16.4 occ:1.00 ND1 A:HIS1255 2.0 14.3 1.0 SG A:CYS1163 2.2 16.4 1.0 SG A:CYS1258 2.4 17.8 1.0 SG A:CYS1164 2.4 17.6 1.0 CE1 A:HIS1255 2.9 13.9 1.0 CG A:HIS1255 3.0 14.6 1.0 CB A:CYS1163 3.2 17.2 1.0 CB A:HIS1255 3.3 14.9 1.0 CB A:CYS1258 3.4 17.4 1.0 CB A:CYS1164 3.6 18.8 1.0 N A:CYS1164 3.6 18.7 1.0 C A:CYS1163 4.0 18.5 1.0 CA A:CYS1164 4.1 19.0 1.0 NE2 A:HIS1255 4.1 13.8 1.0 CD2 A:HIS1255 4.1 14.5 1.0 N A:HIS1255 4.2 16.4 1.0 CA A:CYS1163 4.2 17.7 1.0 CA A:HIS1255 4.4 16.0 1.0 O A:HOH1987 4.4 40.1 1.0 C A:CYS1164 4.5 19.0 1.0 O A:CYS1164 4.5 19.0 1.0 O A:CYS1163 4.7 19.6 1.0 NH2 A:ARG1645 4.7 15.4 1.0 CA A:CYS1258 4.8 17.4 1.0 CH2 A:TRP1115 4.9 15.9 1.0 CD1 A:LEU1168 4.9 21.8 1.0 CZ2 A:TRP1115 4.9 15.6 1.0 N A:CYS1163 4.9 17.8 1.0

Zinc binding site 2 out of 2 in the Human P300 Complexed with A Proline-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human P300 Complexed with A Proline-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1702 b:24.0 occ:1.00 SG A:CYS1272 2.2 23.1 1.0 SG A:CYS1250 2.3 22.8 1.0 SG A:CYS1247 2.3 24.4 1.0 SG A:CYS1275 2.3 29.5 1.0 CB A:CYS1247 3.1 23.8 1.0 CB A:CYS1275 3.3 31.5 1.0 CB A:CYS1250 3.3 24.8 1.0 CB A:CYS1272 3.5 23.1 1.0 N A:CYS1250 3.7 26.9 1.0 N A:CYS1272 3.9 23.5 1.0 CA A:CYS1250 4.1 25.7 1.0 N A:CYS1275 4.2 32.6 1.0 CA A:CYS1272 4.2 23.8 1.0 CA A:CYS1275 4.3 32.9 1.0 O A:HOH1976 4.4 38.9 1.0 CA A:CYS1247 4.6 23.8 1.0 CB A:GLU1249 4.7 32.5 1.0 C A:GLU1249 4.7 28.8 1.0 NH1 A:ARG1252 4.7 25.6 1.0 O A:HOH1841 4.8 21.7 1.0 O A:CYS1272 4.8 26.8 1.0 C A:CYS1272 4.8 25.4 1.0 C A:CYS1250 4.9 25.0 1.0 N A:GLY1251 5.0 24.1 1.0 N A:GLU1249 5.0 27.8 1.0

X.Tian, D.Suarez, D.Thomson, W.Li, E.A.King, L.Lafrance, J.Boehm, L.Barton, C.Di Marco, C.Martyr, R.Thalji, J.Medina, S.Knight, D.Heerding, E.Gao, E.Nartey, T.Cecconie, C.Nixon, G.Zhang, T.J.Berrodin, C.Phelps, A.Patel, X.Bai, K.Lind, N.Prabhu, J.Messer, Z.Zhu, L.Shewchuk, R.Reid, A.P.Graves, C.Mchugh, B.Mangatt. Discovery of Proline-Based P300/Cbp Inhibitors Using Dna-Encoded Library Technology in Combination with High-Throughput Screening. J.Med.Chem. V. 65 14391 2022.
ISSN: ISSN 0022-2623
PubMed: 36302181
DOI: 10.1021/ACS.JMEDCHEM.2C00670