Chlorine in PDB 8a6q: Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation

The structure of Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation, PDB code: 8a6q was solved by A.Fadini, J.Van Thor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.79 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.99, 62.91, 72.03, 90, 90, 90
R / Rfree (%)	17.2 / 20.7

The binding sites of Chlorine atom in the Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation (pdb code 8a6q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation, PDB code: 8a6q:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl68 b:21.9 occ:0.67 CL A:OHD68 0.0 21.9 0.7 CZ A:OHD68 1.1 22.6 0.1 CE1 A:OHD68 1.1 27.4 0.1 OH A:OHD68 1.4 28.6 0.1 CE2 A:OHD68 1.8 21.3 0.7 CD1 A:OHD68 2.5 21.0 0.1 CE2 A:OHD68 2.5 19.8 0.1 CD2 A:OHD68 2.7 19.2 0.7 CZ A:OHD68 2.8 24.3 0.7 OH A:OHD68 3.0 27.2 0.7 CZ A:PHE166 3.3 19.7 1.0 CG2 A:OHD68 3.4 21.4 0.1 CD2 A:OHD68 3.4 18.9 0.1 CD2 A:OHD68 3.4 25.3 0.2 CE1 A:PHE166 3.5 21.6 1.0 NH2 A:ARG97 3.7 18.3 1.0 OE1 A:GLN184 3.7 20.6 1.0 CL A:OHD68 3.8 16.1 0.1 CG1 A:VAL151 3.9 26.5 0.7 CG2 A:VAL151 3.9 25.9 0.3 CB2 A:OHD68 3.9 25.1 0.2 CG2 A:OHD68 4.0 19.1 0.7 CE2 A:PHE166 4.0 23.7 1.0 CE1 A:OHD68 4.1 22.3 0.7 CG2 A:VAL151 4.1 19.9 0.7 CD1 A:LEU70 4.1 23.1 1.0 CG1 A:VAL151 4.1 24.4 0.3 CG2 A:OHD68 4.2 19.8 0.2 CB A:VAL151 4.2 22.8 0.7 CE2 A:OHD68 4.3 24.5 0.2 CD1 A:PHE166 4.3 23.0 1.0 CL A:OHD68 4.3 27.8 0.2 CB A:VAL151 4.4 23.3 0.3 CD1 A:OHD68 4.5 22.0 0.7 O2 A:OHD68 4.6 16.3 0.7 O2 A:OHD68 4.6 17.7 0.1 CD2 A:LEU70 4.6 20.8 1.0 CD A:GLN184 4.7 20.9 1.0 CB2 A:OHD68 4.8 20.1 0.1 CZ A:ARG97 4.8 21.0 1.0 CD2 A:PHE166 4.8 23.8 1.0 CG A:PHE166 5.0 19.7 1.0 NE2 A:GLN184 5.0 22.9 1.0 CG A:LEU70 5.0 23.1 1.0

Chlorine binding site 2 out of 3 in the Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl68 b:27.8 occ:0.21 CL A:OHD68 0.0 27.8 0.2 CE1 A:OHD68 1.5 22.3 0.7 CE1 A:HIS149 1.6 29.9 0.1 OH A:OHD68 1.7 27.2 0.7 CZ A:OHD68 1.7 24.3 0.7 CE2 A:OHD68 1.8 24.5 0.2 NE2 A:HIS149 2.1 31.9 0.1 ND1 A:HIS149 2.2 27.1 0.7 ND1 A:HIS149 2.7 19.8 0.1 CD2 A:OHD68 2.7 25.3 0.2 CD1 A:OHD68 2.8 22.0 0.7 CZ A:OHD68 2.9 22.4 0.2 CE1 A:HIS149 3.1 17.3 0.7 OH A:OHD68 3.1 29.4 0.2 CG A:HIS149 3.1 21.6 0.7 CE2 A:OHD68 3.1 21.3 0.7 CD2 A:HIS149 3.3 22.5 0.1 CB A:HIS149 3.4 23.4 0.2 CG1 A:VAL151 3.4 24.4 0.3 CB A:HIS149 3.5 20.9 0.7 CG A:HIS149 3.5 22.6 0.1 OG1 A:THR204 3.6 25.9 1.0 CD1 A:ILE168 3.6 29.8 1.0 ND1 A:HIS149 3.6 34.4 0.2 CE2 A:OHD68 3.6 19.8 0.1 CG A:HIS149 3.7 26.2 0.2 CZ A:OHD68 3.8 22.6 0.1 CG2 A:OHD68 3.8 19.1 0.7 CD2 A:OHD68 3.9 18.9 0.1 CD2 A:OHD68 4.0 19.2 0.7 CG2 A:OHD68 4.0 19.8 0.2 CE1 A:OHD68 4.1 26.9 0.2 NE2 A:HIS149 4.2 24.1 0.7 CE1 A:OHD68 4.2 27.4 0.1 CE2 A:PHE166 4.2 23.7 1.0 CL A:OHD68 4.2 16.1 0.1 CD2 A:HIS149 4.2 17.4 0.7 OH A:OHD68 4.2 28.6 0.1 CG2 A:THR204 4.3 25.9 1.0 CG2 A:OHD68 4.3 21.4 0.1 CL A:OHD68 4.3 21.9 0.7 CD1 A:OHD68 4.4 21.0 0.1 CD2 A:PHE166 4.5 23.8 1.0 CB A:THR204 4.5 23.6 1.0 CE1 A:HIS149 4.6 33.5 0.2 CD1 A:OHD68 4.6 25.2 0.2 O A:HIS149 4.6 22.7 0.7 CD2 A:HIS149 4.7 28.0 0.2 CG2 A:THR63 4.7 21.2 1.0 CB A:VAL151 4.7 22.8 0.7 CA A:HIS149 4.8 22.9 0.7 CA A:HIS149 4.8 23.3 0.2 CB A:VAL151 4.8 23.3 0.3 CG1 A:VAL151 4.8 26.5 0.7 C A:HIS149 4.8 22.2 0.7 O A:HOH304 4.9 30.6 1.0 CB A:HIS149 4.9 20.9 0.1 CZ A:PHE166 4.9 19.7 1.0 CG1 A:ILE168 4.9 26.2 1.0 C A:HIS149 5.0 23.4 0.2

Chlorine binding site 3 out of 3 in the Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Room Temperature RSEGFP2 with A Chlorinated Chromophore 5 Ps After Photoexcitation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl68 b:16.1 occ:0.12 CL A:OHD68 0.0 16.1 0.1 CE2 A:OHD68 1.8 19.8 0.1 CG1 A:VAL151 2.4 26.5 0.7 CD2 A:OHD68 2.8 18.9 0.1 CZ A:OHD68 2.8 22.6 0.1 CG2 A:THR204 2.9 25.9 1.0 CG2 A:VAL151 2.9 25.9 0.3 OH A:OHD68 3.0 28.6 0.1 CB A:LEU202 3.2 18.8 1.0 CZ A:OHD68 3.4 24.3 0.7 CE2 A:OHD68 3.5 21.3 0.7 OH A:OHD68 3.5 27.2 0.7 CB A:VAL151 3.7 22.8 0.7 CD1 A:LEU202 3.8 26.6 1.0 CL A:OHD68 3.8 21.9 0.7 CG1 A:VAL151 3.9 24.4 0.3 O A:LEU202 3.9 24.3 1.0 CB A:VAL151 4.0 23.3 0.3 CE1 A:OHD68 4.0 22.3 0.7 CG2 A:OHD68 4.1 21.4 0.1 CE1 A:OHD68 4.1 27.4 0.1 C A:LEU202 4.1 21.2 1.0 CG A:LEU202 4.1 20.7 1.0 CD2 A:OHD68 4.1 19.2 0.7 CD2 A:OHD68 4.2 25.3 0.2 CL A:OHD68 4.2 27.8 0.2 CB A:THR204 4.2 23.6 1.0 CA A:LEU202 4.3 19.8 1.0 CG1 A:VAL225 4.3 23.6 1.0 CE2 A:OHD68 4.3 24.5 0.2 CD2 A:LEU70 4.4 20.8 1.0 OG1 A:THR204 4.5 25.9 1.0 CD1 A:OHD68 4.6 21.0 0.1 N A:VAL151 4.6 22.8 0.7 N A:VAL151 4.6 22.8 0.3 CG2 A:OHD68 4.6 19.1 0.7 CD1 A:OHD68 4.6 22.0 0.7 CG2 A:VAL151 4.7 19.9 0.7 CA A:VAL151 4.7 22.1 0.7 CA A:VAL151 4.9 22.4 0.3 N A:THR204 4.9 20.1 1.0 N A:SER203 4.9 17.5 1.0 CG2 A:OHD68 4.9 19.8 0.2 N A:LEU202 5.0 18.8 1.0

A.Fadini, C.D.M.Hutchison, D.Morozov, J.Chang, K.Maghlaoui, S.Perrett, F.Luo, J.C.X.Kho, M.G.Romei, R.M.L.Morgan, C.M.Orr, V.Cordon-Preciado, T.Fujiwara, N.Nuemket, T.Tosha, R.Tanaka, S.Owada, K.Tono, S.Iwata, S.G.Boxer, G.Groenhof, E.Nango, J.J.Van Thor. Serial Femtosecond Crystallography Reveals That Photoactivation in A Fluorescent Protein Proceeds Via the Hula Twist Mechanism. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37418747
DOI: 10.1021/JACS.3C02313