Chlorine in PDB 6z6a: KEAP1 Macrocycle Complex

The structure of KEAP1 Macrocycle Complex, PDB code: 6z6a was solved by P.Johansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.37 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.65, 75.8, 203.13, 90, 90, 90
R / Rfree (%)	19.2 / 20.9

The structure of KEAP1 Macrocycle Complex also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the KEAP1 Macrocycle Complex (pdb code 6z6a). 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 KEAP1 Macrocycle Complex, PDB code: 6z6a:

Chlorine binding site 1 out of 1 in the KEAP1 Macrocycle Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of KEAP1 Macrocycle Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:78.9 occ:1.00 NH1 A:ARG415 2.8 91.1 1.0 O A:HOH815 2.9 67.9 1.0 N26 A:Q9E701 3.3 81.0 1.0 C19 A:Q9E701 3.6 88.4 1.0 ND2 A:ASN414 3.8 67.8 1.0 ND2 A:ASN382 3.8 66.1 1.0 CZ A:ARG415 4.0 104.6 1.0 C9 A:Q9E701 4.0 82.8 1.0 C16 A:Q9E701 4.0 76.7 1.0 O28 A:Q9E701 4.1 72.1 1.0 CD A:ARG415 4.1 74.0 1.0 C7 A:Q9E701 4.2 73.3 1.0 C14 A:Q9E701 4.2 88.5 1.0 C18 A:Q9E701 4.2 77.2 1.0 CD A:ARG380 4.3 72.0 1.0 OD1 A:ASN414 4.3 55.6 1.0 NE A:ARG415 4.5 85.7 1.0 O33 A:Q9E701 4.5 74.7 1.0 CG A:ASN414 4.5 66.5 1.0 C5 A:Q9E701 4.7 73.2 1.0 N25 A:Q9E701 4.7 90.4 1.0 C21 A:Q9E701 4.7 90.9 1.0 C12 A:Q9E701 4.8 74.2 1.0 CG A:ASN382 4.8 70.1 1.0 CG A:ARG415 4.8 67.8 1.0 OG A:SER363 4.9 68.2 1.0 OD1 A:ASN382 4.9 74.5 1.0 C6 A:Q9E701 5.0 75.2 1.0

F.Begnini, V.Poongavanam, B.Over, M.Castaldo, S.Geschwindner, P.Johansson, M.Tyagi, C.Tyrchan, L.Wissler, P.Sjo, S.Schiesser, J.Kihlberg. Mining Natural Products For Macrocycles to Drug Difficult Targets. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33337880
DOI: 10.1021/ACS.JMEDCHEM.0C01569