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Chlorine in PDB 3q5h: Clinically Useful Alkyl Amine Renin Inhibitors

Enzymatic activity of Clinically Useful Alkyl Amine Renin Inhibitors

All present enzymatic activity of Clinically Useful Alkyl Amine Renin Inhibitors:
3.4.23.15;

Protein crystallography data

The structure of Clinically Useful Alkyl Amine Renin Inhibitors, PDB code: 3q5h was solved by Z.Wu, B.M.Mckeever, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.92 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.650, 97.850, 149.006, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 26.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Clinically Useful Alkyl Amine Renin Inhibitors (pdb code 3q5h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Clinically Useful Alkyl Amine Renin Inhibitors, PDB code: 3q5h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 1 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:60.3
occ:1.00
 N A:CYS206 3.5 38.8 1.0
OG A:SER227 3.7 37.1 1.0
NZ A:LYS230 3.9 51.5 1.0
CA A:LEU205 4.1 43.0 1.0
CD1 A:LEU205 4.2 41.6 1.0
CB A:LEU205 4.2 42.3 1.0
C A:LEU205 4.3 40.6 1.0
CB A:SER227 4.3 34.1 1.0
CA A:SER227 4.4 33.5 1.0
CA A:CYS206 4.4 36.7 1.0
CD A:LYS230 4.7 48.6 1.0
CG A:LEU205 4.7 42.2 1.0
N A:SER227 4.9 34.6 1.0
CE A:LYS230 5.0 50.1 1.0
OG A:SER226 5.0 39.8 1.0

Chlorine binding site 2 out of 8 in 3q5h

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Chlorine binding site 2 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl335

b:35.0
occ:1.00
 CL28 A:RX6335 0.0 35.0 1.0
C6 A:RX6335 1.8 28.8 1.0
C8 A:RX6335 2.7 29.5 1.0
C4 A:RX6335 2.8 25.2 1.0
CE1 A:PHE112 3.6 28.4 1.0
CD1 A:PHE112 3.6 28.5 1.0
CG A:PRO111 3.6 34.9 1.0
CZ A:PHE117 3.9 26.1 1.0
C39 A:RX6335 4.0 25.1 1.0
CB A:ALA115 4.0 28.1 1.0
C7 A:RX6335 4.0 30.5 1.0
C3 A:RX6335 4.1 29.0 1.0
CZ A:PHE112 4.1 29.0 1.0
CG A:PHE112 4.1 29.4 1.0
O A:PRO111 4.1 30.9 1.0
O1 A:RX6335 4.2 28.5 1.0
C A:PRO111 4.2 32.8 1.0
CA A:PHE112 4.2 32.1 1.0
N A:PHE112 4.3 32.3 1.0
CD A:PRO111 4.5 35.9 1.0
OG1 A:THR77 4.5 38.9 1.0
CB A:PRO111 4.5 35.9 1.0
CE2 A:PHE112 4.5 31.1 1.0
CD2 A:PHE112 4.5 31.0 1.0
CE2 A:PHE117 4.5 23.1 1.0
C5 A:RX6335 4.6 29.3 1.0
C38 A:RX6335 4.6 30.4 1.0
CG2 A:THR77 4.6 36.5 1.0
CB A:THR77 4.7 38.2 1.0
CA A:ALA115 4.8 30.6 1.0
CE1 A:PHE117 4.8 26.1 1.0
CB A:PHE112 4.8 33.3 1.0
CA A:PRO111 4.9 34.8 1.0
N A:ALA115 5.0 30.0 1.0

Chlorine binding site 3 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 3 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl336

b:60.4
occ:1.00
 O A:ASP273 3.0 28.8 1.0
NH2 A:ARG307 3.6 31.0 1.0
C A:ASP273 3.7 29.9 1.0
O A:HOH1006 3.8 34.2 1.0
O A:ALA272 4.1 30.4 1.0
O A:VAL275 4.3 35.0 1.0
N A:TYR274 4.4 30.0 1.0
CZ A:ARG307 4.5 37.4 1.0
CA A:ASP273 4.5 31.4 1.0
CE1 A:PHE276 4.6 39.4 1.0
CA A:TYR274 4.6 31.1 1.0
CD1 A:PHE276 4.7 37.3 1.0
CD A:ARG307 4.7 29.2 1.0
C A:TYR274 4.9 32.3 1.0
OD2 A:ASP11 4.9 40.7 1.0
C A:VAL275 4.9 34.4 1.0
NE A:ARG307 4.9 40.1 1.0
N A:VAL275 4.9 34.1 1.0

Chlorine binding site 4 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 4 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl337

b:60.9
occ:1.00
 O A:ARG74 3.5 35.5 1.0
CG1 A:ILE130 3.6 33.5 1.0
CD1 A:ILE130 3.8 30.7 1.0
N A:ARG74 3.9 33.3 1.0
O A:HOH1014 3.9 32.4 1.0
O A:HOH1128 4.2 54.8 1.0
C A:ARG74 4.4 35.2 1.0
CA A:LEU73 4.6 31.1 1.0
CA A:ARG74 4.7 35.6 1.0
C A:LEU73 4.7 32.2 1.0
CD2 A:LEU73 4.7 31.0 1.0
CB A:LEU73 4.9 29.9 1.0

Chlorine binding site 5 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 5 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl338

b:80.6
occ:1.00
 CE1 A:PHE242 4.5 52.0 1.0
CD2 A:LEU110 4.8 36.3 1.0
O B:HOH1089 4.8 34.7 1.0
CD2 B:PHE242 4.8 57.5 1.0
CZ A:PHE242 5.0 50.3 1.0

Chlorine binding site 6 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 6 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:63.9
occ:1.00
 NZ B:LYS265 3.7 53.2 1.0
CE B:LYS265 3.9 48.8 1.0
O B:HOH1033 4.3 33.3 1.0
CD2 B:HIS180 4.5 30.7 1.0

Chlorine binding site 7 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 7 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl335

b:39.1
occ:1.00
 CL28 B:RX6335 0.0 39.1 1.0
C6 B:RX6335 1.8 33.3 1.0
C4 B:RX6335 2.8 32.7 1.0
C8 B:RX6335 2.8 33.6 1.0
CE1 B:PHE112 3.5 32.4 1.0
CG B:PRO111 3.6 44.0 1.0
CD1 B:PHE112 3.6 37.1 1.0
CZ B:PHE117 3.8 36.1 1.0
C39 B:RX6335 3.9 34.5 1.0
CB B:PRO111 3.9 41.5 1.0
O1 B:RX6335 4.0 34.2 1.0
CZ B:PHE112 4.0 34.0 1.0
C3 B:RX6335 4.0 32.5 1.0
OG1 B:THR77 4.1 36.9 1.0
C7 B:RX6335 4.1 32.4 1.0
CB B:ALA115 4.2 35.6 1.0
CG B:PHE112 4.3 39.3 1.0
O B:PRO111 4.3 40.9 1.0
C38 B:RX6335 4.3 28.1 1.0
C B:PRO111 4.4 40.7 1.0
CB B:THR77 4.5 37.1 1.0
CG2 B:THR77 4.6 38.8 1.0
C5 B:RX6335 4.6 32.5 1.0
CA B:PHE112 4.6 38.1 1.0
CE1 B:PHE117 4.6 34.2 1.0
CE2 B:PHE117 4.6 38.6 1.0
CE2 B:PHE112 4.6 39.1 1.0
N B:PHE112 4.7 38.5 1.0
CD2 B:PHE112 4.7 40.7 1.0
CA B:PRO111 4.9 41.1 1.0
CD B:PRO111 4.9 42.4 1.0

Chlorine binding site 8 out of 8 in 3q5h

Go back to Chlorine Binding Sites List in 3q5h
Chlorine binding site 8 out of 8 in the Clinically Useful Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Clinically Useful Alkyl Amine Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl336

b:59.6
occ:1.00
 O B:THR298 2.8 36.1 1.0
O B:MET289 2.9 37.9 1.0
OG B:SER222 2.9 32.5 1.0
C B:SER222 3.2 31.9 1.0
N B:GLY223 3.3 31.2 1.0
O B:SER222 3.3 33.2 1.0
CA B:GLY223 3.4 30.4 1.0
CB B:SER222 3.4 31.3 1.0
C B:GLY223 3.4 31.8 1.0
O B:GLY223 3.5 30.8 1.0
CD1 B:ILE291 3.7 33.4 1.0
N B:ALA300 3.8 31.9 1.0
O B:HOH1018 3.8 39.3 1.0
C B:MET289 3.8 39.1 1.0
CA B:TRP299 3.9 32.9 1.0
C B:THR298 3.9 36.8 1.0
CA B:SER222 3.9 31.6 1.0
CB B:MET289 4.0 40.1 1.0
C B:TRP299 4.0 32.6 1.0
CG1 B:ILE291 4.1 38.5 1.0
N B:SER224 4.1 33.2 1.0
N B:MET289 4.2 37.7 1.0
CA B:MET289 4.2 39.3 1.0
N B:TRP299 4.3 33.0 1.0
CB B:ALA300 4.7 30.1 1.0
O B:TRP299 4.8 31.3 1.0
CA B:ALA300 4.8 31.4 1.0
N B:SER222 4.9 31.2 1.0
CA B:SER224 4.9 34.8 1.0
N B:ILE291 4.9 40.4 1.0
CG B:MET289 5.0 45.3 1.0
N B:ASP290 5.0 40.1 1.0

Reference:

L.Jia, R.D.Simpson, J.Yuan, Z.Xu, W.Zhao, S.Cacatian, C.M.Tice, J.Guo, A.Ishchenko, S.B.Singh, Z.Wu, B.M.Mckeever, Y.Bukhtiyarov, J.A.Johnson, C.P.Doe, R.K.Harrison, G.M.Mcgeehan, L.W.Dillard, J.J.Baldwin, D.A.Claremon. Discovery of Vtp-27999, An Alkyl Amine Renin Inhibitor with Potential For Clinical Utility. Acs Med Chem Lett V. 2 747 2011.
ISSN: ISSN 1948-5875
PubMed: 24900262
DOI: 10.1021/ML200137X
Page generated: Sun Jul 21 02:46:38 2024

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