Bromine in PDB 6d1g: Crystal Structure of Ndm-1 Complexed with Compound 9

All present enzymatic activity of Crystal Structure of Ndm-1 Complexed with Compound 9:
3.5.2.6;

The structure of Crystal Structure of Ndm-1 Complexed with Compound 9, PDB code: 6d1g was solved by O.A.Pemberton, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.31 / 1.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.500, 60.150, 41.850, 90.00, 98.10, 90.00
R / Rfree (%)	13.4 / 16.4

The structure of Crystal Structure of Ndm-1 Complexed with Compound 9 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Ndm-1 Complexed with Compound 9 (pdb code 6d1g). 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 Ndm-1 Complexed with Compound 9, PDB code: 6d1g:

Bromine binding site 1 out of 1 in the Crystal Structure of Ndm-1 Complexed with Compound 9


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 Ndm-1 Complexed with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:18.2 occ:0.74 BR05 A:YKG303 0.0 18.2 0.7 C04 A:YKG303 1.9 14.7 0.7 C03 A:YKG303 2.7 14.5 0.7 C06 A:YKG303 3.0 11.9 0.7 C08 A:YKG303 3.1 9.6 0.7 O A:HOH480 3.4 11.6 1.0 C07 A:YKG303 3.5 10.7 0.7 O A:HOH620 3.7 17.9 1.0 O10 A:YKG303 3.7 8.2 0.7 ND2 A:ASN220 3.7 12.8 1.0 CG A:HIS122 3.7 9.0 1.0 O A:HOH609 3.8 48.2 1.0 CD2 A:HIS122 3.8 10.2 1.0 ND1 A:HIS122 3.9 8.8 1.0 P09 A:YKG303 3.9 8.3 0.7 O A:HOH567 3.9 20.9 1.0 C02 A:YKG303 4.1 14.8 0.7 NE2 A:HIS122 4.1 10.9 1.0 CE1 A:HIS122 4.1 10.0 1.0 CB A:HIS122 4.2 7.6 1.0 C17 A:YKG303 4.3 12.6 0.7 O12 A:YKG303 4.4 7.5 0.7 C18 A:YKG303 4.7 13.8 0.7 CG A:ASN220 4.8 12.5 1.0 C13 A:YKG303 4.9 12.2 0.7 ZN A:ZN301 4.9 7.8 0.9

O.A.Pemberton, P.Jaishankar, A.Akhtar, J.L.Adams, L.N.Shaw, A.R.Renslo, Y.Chen. Heteroaryl Phosphonates As Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem. V. 62 8480 2019.
ISSN: ISSN 0022-2623
PubMed: 31483651
DOI: 10.1021/ACS.JMEDCHEM.9B00728