Chlorine in PDB 4jll: Crystal Structure of the Evolved Variant of the Computationally Designed Serine Hydrolase, OSH55.4_H1 Covalently Bound with Fp- Alkyne, Northeast Structural Genomics Consortium (Nesg) Target OR273

The structure of Crystal Structure of the Evolved Variant of the Computationally Designed Serine Hydrolase, OSH55.4_H1 Covalently Bound with Fp- Alkyne, Northeast Structural Genomics Consortium (Nesg) Target OR273, PDB code: 4jll was solved by A.Kuzin, S.Lew, S.Rajagopalan, J.Seetharaman, S.Tong, J.K.Everett, T.B.Acton, D.Baker, G.T.Montelione, L.Tong, J.F.Hunt, Northeaststructural Genomics Consortium (Nesg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.49 / 1.36
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.846, 66.977, 37.911, 90.00, 100.27, 90.00
R / Rfree (%)	14.5 / 16.1

The binding sites of Chlorine atom in the Crystal Structure of the Evolved Variant of the Computationally Designed Serine Hydrolase, OSH55.4_H1 Covalently Bound with Fp- Alkyne, Northeast Structural Genomics Consortium (Nesg) Target OR273 (pdb code 4jll). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Evolved Variant of the Computationally Designed Serine Hydrolase, OSH55.4_H1 Covalently Bound with Fp- Alkyne, Northeast Structural Genomics Consortium (Nesg) Target OR273, PDB code: 4jll:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Evolved Variant of the Computationally Designed Serine Hydrolase, OSH55.4_H1 Covalently Bound with Fp- Alkyne, Northeast Structural Genomics Consortium (Nesg) Target OR273


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Evolved Variant of the Computationally Designed Serine Hydrolase, OSH55.4_H1 Covalently Bound with Fp- Alkyne, Northeast Structural Genomics Consortium (Nesg) Target OR273 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:11.2 occ:1.00 O1 A:EDO204 2.9 14.8 0.5 O A:HOH312 3.1 10.4 1.0 OG1 A:THR111 3.2 9.5 1.0 O A:HOH309 3.2 9.4 1.0 O1 A:EDO204 3.2 15.6 0.5 NE1 A:TRP116 3.4 6.8 1.0 O2 A:EDO204 3.5 24.4 0.5 CD1 A:TRP116 3.6 7.6 1.0 C1 A:EDO204 3.6 20.2 0.5 C1 A:EDO204 3.8 20.9 0.5 C2 A:EDO204 3.8 22.1 0.5 CG2 A:VAL33 3.9 13.8 1.0 O A:HOH307 3.9 8.4 1.0 C2 A:EDO204 4.0 22.7 0.5 CB A:THR111 4.0 9.3 1.0 CB A:VAL33 4.1 11.5 1.0 CG2 A:THR111 4.2 11.7 1.0 O A:HOH306 4.4 8.3 1.0 CA A:TRP113 4.4 8.7 1.0 CB A:ALA22 4.7 6.8 1.0 N A:TRP113 4.7 9.0 1.0 O2 A:EDO204 4.7 24.2 0.5 CE2 A:TRP116 4.8 4.9 1.0 CG1 A:VAL33 4.8 16.7 1.0 CD1 A:TRP113 4.9 7.6 1.0 CG A:TRP116 5.0 6.4 1.0 CB A:ALA115 5.0 12.3 1.0

S.Rajagopalan, C.Wang, K.Yu, A.P.Kuzin, F.Richter, S.Lew, A.E.Miklos, M.L.Matthews, J.Seetharaman, M.Su, J.F.Hunt, B.F.Cravatt, D.Baker. Design of Activated Serine-Containing Catalytic Triads with Atomic-Level Accuracy. Nat.Chem.Biol. V. 10 386 2014.
ISSN: ISSN 1552-4450
PubMed: 24705591
DOI: 10.1038/NCHEMBIO.1498