Bromine in PDB 6pvj: Crystal Structure of Phqk in Complex with Malbrancheamide C

The structure of Crystal Structure of Phqk in Complex with Malbrancheamide C, PDB code: 6pvj was solved by A.E.Fraley, J.L.Smith, D.H.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.37 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.077, 82.801, 120.079, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.5

The binding sites of Bromine atom in the Crystal Structure of Phqk in Complex with Malbrancheamide C (pdb code 6pvj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Phqk in Complex with Malbrancheamide C, PDB code: 6pvj:

Bromine binding site 1 out of 1 in the Crystal Structure of Phqk in Complex with Malbrancheamide C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Phqk in Complex with Malbrancheamide C within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:25.4 occ:1.00 BR A:OZA502 0.0 25.4 1.0 C19 A:OZA502 1.9 19.8 1.0 C20 A:OZA502 2.8 19.9 1.0 C18 A:OZA502 2.8 23.1 1.0 CG1 A:VAL99 3.7 24.3 1.0 O A:HOH1059 3.8 48.0 1.0 NE2 A:GLN52 4.0 39.0 1.0 SG A:CYS100 4.0 26.6 1.0 CG A:ASN104 4.1 19.6 1.0 C15 A:OZA502 4.1 19.9 1.0 C17 A:OZA502 4.1 22.4 1.0 OD1 A:ASN104 4.3 21.4 1.0 O A:HOH888 4.3 23.5 1.0 ND2 A:ASN104 4.3 22.6 1.0 CB A:ASN104 4.3 18.1 1.0 CG1 A:VAL76 4.4 18.3 1.0 CD1 A:LEU96 4.6 22.9 1.0 O A:HOH1090 4.6 26.4 1.0 C16 A:OZA502 4.7 18.3 1.0 CB A:VAL76 4.9 18.1 1.0 CD A:GLN52 4.9 38.9 1.0 CG2 A:VAL76 4.9 18.3 1.0 OE1 A:GLN52 4.9 46.7 1.0 CB A:VAL99 4.9 22.1 1.0 CE2 A:PHE219 5.0 19.1 1.0

A.Fraley, K.Caddell Haatveit, Y.Ye, S.P.Kelly, S.A.Newmister, F.Yu, R.M.Williams, J.L.Smith, K.N.Houk, D.H.Sherman. Molecular Basis For Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 31904957
DOI: 10.1021/JACS.9B09070