Chlorine in PDB 6w35: A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry

Protein crystallography data

The structure of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry, PDB code: 6w35 was solved by J.W.Cuozzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 87.49 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 75.723, 77.377, 94.433, 90.00, 112.11, 90.00
R / Rfree (%) 17.9 / 23

Other elements in 6w35:

The structure of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms
Iodine (I) 5 atoms
Calcium (Ca) 2 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry (pdb code 6w35). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry, PDB code: 6w35:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 1 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl917

b:42.7
occ:1.00
O A:HOH1169 3.3 26.6 1.0
O A:HOH1240 3.4 30.8 1.0
NE A:ARG439 3.8 38.7 1.0
CZ A:ARG439 3.9 41.0 1.0
NH2 A:ARG439 4.2 40.5 1.0
NH2 A:ARG440 4.2 26.0 1.0
CD A:ARG439 4.3 36.4 1.0
NH1 A:ARG439 4.3 37.0 1.0
C3 B:MAN6 4.4 29.3 1.0
C4 B:MAN5 4.5 31.5 1.0
ND2 A:ASN438 4.5 23.8 1.0
CZ A:ARG440 4.5 25.3 1.0
NE A:ARG440 4.5 24.5 1.0
C6 B:MAN5 4.5 40.5 1.0
O3 B:MAN6 4.6 31.4 1.0
CG A:ARG439 4.6 32.6 1.0
O2 B:MAN5 4.6 32.0 1.0
OD2 A:ASP235 4.7 25.7 1.0
OD1 A:ASN438 4.7 25.0 1.0
O A:HOH1232 4.7 26.1 1.0
O A:HOH1374 4.8 47.7 1.0
CG A:ASN438 4.9 27.0 1.0
C2 B:MAN6 4.9 27.9 1.0
C5 B:MAN5 5.0 34.7 1.0
O4 B:MAN5 5.0 33.7 1.0

Chlorine binding site 2 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 2 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl918

b:37.9
occ:1.00
NH1 A:ARG394 3.6 36.0 1.0
C A:MET233 3.7 29.8 1.0
NH2 A:ARG394 3.7 48.1 1.0
CG2 A:VAL386 3.7 30.7 1.0
N A:MET233 3.8 26.9 1.0
CG2 A:THR241 3.8 39.8 1.0
N A:TYR234 3.8 26.3 1.0
CA A:MET233 3.9 30.2 1.0
O A:MET233 4.0 32.6 1.0
C A:SER232 4.1 31.0 1.0
CB A:SER232 4.1 34.3 1.0
CZ A:ARG394 4.1 41.5 1.0
CB A:TYR234 4.3 28.3 1.0
O A:SER232 4.5 29.0 1.0
O A:HOH1012 4.5 26.9 1.0
CA A:TYR234 4.6 27.6 1.0
CA A:SER232 4.6 31.4 1.0
NH2 A:ARG392 4.7 29.8 1.0
CE1 A:HIS243 4.9 44.8 1.0

Chlorine binding site 3 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 3 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl919

b:40.3
occ:1.00
O A:HOH1474 2.9 32.2 1.0
CA A:ASP773 4.0 28.4 1.0
CB A:ASP773 4.0 32.0 1.0
N A:ASP773 4.1 25.9 1.0
O A:LEU772 4.2 25.6 1.0
C A:LEU772 4.3 25.4 1.0
CG A:ASP773 4.6 32.1 1.0
CG A:LEU772 4.7 30.8 1.0
CD2 A:LEU772 4.8 34.8 1.0
OD1 A:ASP773 5.0 35.0 1.0

Chlorine binding site 4 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 4 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl920

b:43.2
occ:1.00
O A:HOH1439 3.0 51.5 1.0
CB A:ASP382 3.4 57.4 1.0
ND2 A:ASN400 3.9 74.9 1.0
CD1 A:TYR403 3.9 41.1 1.0
CA A:TYR403 4.0 49.9 1.0
OD2 A:ASP382 4.1 69.1 1.0
CG A:ASP382 4.3 71.0 1.0
CG2 A:ILE383 4.3 44.0 1.0
O A:LYS402 4.3 58.3 1.0
O A:ASN379 4.3 61.8 1.0
N A:TYR403 4.4 57.4 1.0
O A:ASP382 4.4 43.6 1.0
CB A:TYR403 4.5 47.9 1.0
C A:ASP382 4.5 46.0 1.0
C A:LYS402 4.5 58.4 1.0
CA A:ASP382 4.5 49.4 1.0
CG A:TYR403 4.7 41.4 1.0
CB A:ASN379 4.8 62.6 1.0
CE1 A:TYR403 4.9 39.7 1.0
O A:HOH1165 4.9 45.3 1.0
CD A:LYS402 5.0 67.9 0.0

Chlorine binding site 5 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 5 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl921

b:44.9
occ:1.00
O A:HOH1310 3.3 38.9 1.0
CE1 A:HIS644 3.9 54.7 1.0
OH A:TYR690 4.1 42.5 1.0
NE2 A:HIS644 4.1 56.4 1.0
CE1 A:TYR690 4.1 37.4 1.0
O A:HOH1510 4.2 38.4 1.0
CB A:PRO686 4.3 42.5 1.0
CG A:PRO642 4.5 49.5 1.0
CZ A:TYR690 4.5 39.1 1.0
CD1 A:LEU645 4.8 47.2 1.0
ND2 A:ASN573 4.8 51.7 1.0
O A:PRO686 4.9 34.3 1.0

Chlorine binding site 6 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 6 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl922

b:39.5
occ:1.00
CG1 A:VAL278 4.0 34.5 1.0
CG1 A:VAL279 4.1 39.8 1.0
CB A:LYS81 4.1 41.9 1.0
N A:SER82 4.2 34.8 1.0
CB A:SER277 4.2 36.5 1.0
N A:VAL278 4.2 32.0 1.0
C A:LYS81 4.2 38.9 1.0
OG A:SER82 4.2 41.7 1.0
O A:HOH1419 4.2 48.9 1.0
O A:LYS81 4.3 37.8 1.0
CA A:SER82 4.3 37.3 1.0
CG2 A:VAL279 4.4 40.6 1.0
N A:VAL279 4.5 33.4 1.0
OG A:SER277 4.7 33.3 1.0
CA A:SER277 4.7 33.3 1.0
C A:SER277 4.7 33.6 1.0
CB A:VAL279 4.8 42.8 1.0
CA A:LYS81 4.8 44.3 1.0
O A:HOH1289 4.8 42.2 1.0
CB A:SER82 4.9 34.8 1.0
CB A:VAL278 5.0 32.8 1.0
CA A:VAL278 5.0 32.3 1.0

Chlorine binding site 7 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 7 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl927

b:51.2
occ:1.00
CE A:LYS706 3.3 45.1 1.0
O A:HOH1267 3.4 46.8 1.0
CD A:LYS706 3.9 38.5 1.0
CB A:PRO703 4.0 34.9 1.0
CA A:PRO703 4.1 31.0 1.0
OG A:SER673 4.1 32.4 1.0
CG A:PRO703 4.2 36.7 1.0
CB A:SER673 4.3 34.2 1.0
NZ A:LYS706 4.6 61.7 1.0
CB A:LYS706 4.8 27.9 1.0
O A:PRO703 4.9 29.9 1.0
CG A:LYS706 5.0 36.6 1.0
C A:PRO703 5.0 29.2 1.0

Chlorine binding site 8 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 8 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl928

b:60.4
occ:1.00
N A:MET544 3.8 37.6 1.0
CB A:MET544 3.9 40.5 1.0
CD2 A:TYR842 4.2 33.7 1.0
CG A:TYR842 4.4 31.3 1.0
CB A:TYR842 4.4 31.2 1.0
CA A:THR543 4.5 44.5 1.0
CA A:MET544 4.6 37.5 1.0
O A:PRO542 4.6 34.0 1.0
C A:THR543 4.7 38.0 1.0
CE A:MET544 4.7 46.5 1.0
SD A:MET544 4.8 45.6 1.0
CG2 A:THR543 4.9 60.8 1.0
CE2 A:TYR842 4.9 26.8 1.0
CG A:MET544 4.9 44.3 1.0

Chlorine binding site 9 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 9 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl929

b:53.1
occ:1.00
CA A:THR604 3.8 33.1 1.0
C A:THR604 3.8 32.9 1.0
O A:THR604 4.0 36.1 1.0
CD1 A:ILE621 4.2 42.3 1.0
N A:ARG605 4.2 33.7 1.0
N A:THR604 4.4 34.9 1.0
CG1 A:ILE621 4.5 39.1 1.0
CB A:ARG605 4.6 36.3 1.0
O A:ARG603 4.6 35.4 1.0
NH1 A:ARG605 4.6 42.6 1.0
C A:ARG603 4.7 35.1 1.0
O A:HOH1362 4.9 49.8 1.0
OG1 A:THR604 4.9 32.4 1.0
CB A:THR604 5.0 29.5 1.0
CA A:ARG605 5.0 33.9 1.0

Chlorine binding site 10 out of 12 in 6w35

Go back to Chlorine Binding Sites List in 6w35
Chlorine binding site 10 out of 12 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl930

b:43.1
occ:1.00
O A:HOH1385 3.0 53.2 1.0
CG A:LYS572 3.3 81.3 1.0
CB A:LYS572 3.5 69.5 1.0
N A:LYS572 3.6 54.2 1.0
CA A:ASP570 4.0 50.4 1.0
N A:ASP571 4.0 51.4 1.0
OD1 A:ASP570 4.1 79.0 1.0
C A:ASP570 4.1 50.2 1.0
CA A:LYS572 4.2 64.8 1.0
CB A:ASP570 4.5 53.3 1.0
CD A:LYS572 4.6 82.7 1.0
C A:ASP571 4.7 55.8 1.0
CG A:ASP570 4.7 59.3 1.0
O A:CYS569 4.8 49.8 1.0
CA A:ASP571 4.9 53.3 1.0
O A:ASP570 4.9 49.8 1.0

Reference:

J.W.Cuozzo, M.A.Clark, A.D.Keefe, A.Kohlmann, M.Mulvihill, H.Ni, L.M.Renzetti, D.I.Resnicow, F.Ruebsam, E.A.Sigel, H.A.Thomson, C.Wang, Z.Xie, Y.Zhang. Novel Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry. J.Med.Chem. V. 63 7840 2020.
ISSN: ISSN 0022-2623
PubMed: 32584034
DOI: 10.1021/ACS.JMEDCHEM.0C00688
Page generated: Sat Dec 12 14:27:19 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy