Chlorine in PDB 5uhi: Structure of Rorgt Bound to

Protein crystallography data

The structure of Structure of Rorgt Bound to, PDB code: 5uhi was solved by J.Spurlino, M.Abad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.86 / 3.20
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 104.350, 104.323, 123.577, 90.00, 90.00, 90.00
R / Rfree (%) 25.7 / 31.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rorgt Bound to (pdb code 5uhi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Rorgt Bound to, PDB code: 5uhi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5uhi

Go back to Chlorine Binding Sites List in 5uhi
Chlorine binding site 1 out of 4 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rorgt Bound to within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:0.3
occ:1.00
CL38 A:8A4601 0.0 0.3 1.0
C37 A:8A4601 1.7 0.6 1.0
C36 A:8A4601 2.7 0.6 1.0
C39 A:8A4601 2.7 0.8 1.0
CB A:ARG364 3.8 94.0 1.0
O A:ARG364 3.9 0.8 1.0
C35 A:8A4601 4.0 0.6 1.0
C40 A:8A4601 4.0 0.2 1.0
NE2 A:GLN286 4.1 0.3 1.0
C A:ARG364 4.1 0.8 1.0
O A:CYS285 4.1 0.5 1.0
CD A:GLN286 4.3 0.6 1.0
NH2 A:ARG367 4.3 0.4 1.0
NE A:ARG364 4.4 94.2 1.0
C34 A:8A4601 4.5 0.0 1.0
CG A:GLN286 4.5 0.4 1.0
N A:MET365 4.5 0.3 1.0
CA A:ARG364 4.6 95.7 1.0
OE1 A:GLN286 4.8 0.7 1.0
NE A:ARG367 4.8 0.7 1.0
CG A:ARG364 4.8 0.4 1.0
CA A:MET365 4.9 0.5 1.0
CB A:GLN286 4.9 0.6 1.0

Chlorine binding site 2 out of 4 in 5uhi

Go back to Chlorine Binding Sites List in 5uhi
Chlorine binding site 2 out of 4 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Rorgt Bound to within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:0.5
occ:1.00
CL12 A:8A4601 0.0 0.5 1.0
C11 A:8A4601 1.7 0.6 1.0
C10 A:8A4601 2.7 0.4 1.0
C13 A:8A4601 2.7 0.7 1.0
C9 A:8A4601 2.9 0.3 1.0
C14 A:8A4601 3.0 0.9 1.0
CD2 A:LEU324 3.4 0.4 1.0
C15 A:8A4601 3.5 0.7 1.0
CB A:HIS323 3.8 0.9 1.0
CE1 A:PHE378 3.9 0.5 1.0
C3 A:8A4601 3.9 0.3 1.0
C5 A:8A4601 4.0 0.1 1.0
C16 A:8A4601 4.0 0.8 1.0
O A:CYS320 4.1 0.1 1.0
CB A:CYS320 4.2 0.4 1.0
C20 A:8A4601 4.2 0.9 1.0
CA A:CYS320 4.2 0.8 1.0
C8 A:8A4601 4.3 0.9 1.0
SG A:CYS320 4.3 0.7 1.0
ND1 A:HIS323 4.4 0.9 1.0
N4 A:8A4601 4.5 0.7 1.0
CG A:HIS323 4.5 0.3 1.0
O27 A:8A4601 4.6 0.1 1.0
C A:CYS320 4.6 0.4 1.0
CD1 A:PHE378 4.7 0.7 1.0
CZ A:PHE378 4.7 0.3 1.0
CG A:LEU324 4.9 0.1 1.0
C17 A:8A4601 5.0 0.9 1.0
N A:LEU324 5.0 0.1 1.0

Chlorine binding site 3 out of 4 in 5uhi

Go back to Chlorine Binding Sites List in 5uhi
Chlorine binding site 3 out of 4 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Rorgt Bound to within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:0.6
occ:1.00
CL38 B:8A4601 0.0 0.6 1.0
C37 B:8A4601 1.7 0.6 1.0
C36 B:8A4601 2.7 0.1 1.0
C39 B:8A4601 2.7 0.2 1.0
OE1 B:GLN286 3.7 0.6 1.0
O B:ARG364 3.8 0.8 1.0
CB B:ARG364 3.8 0.8 1.0
O B:CYS285 3.9 0.5 1.0
NH1 B:ARG367 3.9 0.7 1.0
C35 B:8A4601 4.0 0.5 1.0
C40 B:8A4601 4.0 0.9 1.0
C B:ARG364 4.2 0.1 1.0
NE B:ARG364 4.5 0.6 1.0
C34 B:8A4601 4.5 1.0 1.0
CB B:GLN286 4.6 0.4 1.0
CA B:ARG364 4.6 0.9 1.0
CD B:GLN286 4.8 0.1 1.0
N B:MET365 4.8 0.2 1.0
CG B:ARG364 4.8 0.7 1.0
C B:CYS285 4.9 0.1 1.0
N B:LEU287 5.0 0.1 1.0

Chlorine binding site 4 out of 4 in 5uhi

Go back to Chlorine Binding Sites List in 5uhi
Chlorine binding site 4 out of 4 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Rorgt Bound to within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:0.0
occ:1.00
CL12 B:8A4601 0.0 0.0 1.0
C11 B:8A4601 1.7 0.2 1.0
C13 B:8A4601 2.7 0.2 1.0
C10 B:8A4601 2.7 0.9 1.0
C9 B:8A4601 2.9 0.4 1.0
C14 B:8A4601 3.0 0.6 1.0
C15 B:8A4601 3.5 0.8 1.0
CB B:HIS323 3.7 0.0 1.0
C20 B:8A4601 3.9 0.1 1.0
O B:CYS320 3.9 0.7 1.0
C3 B:8A4601 3.9 0.8 1.0
C5 B:8A4601 4.0 0.8 1.0
CD2 B:LEU324 4.0 0.0 1.0
CE1 B:PHE378 4.0 0.1 1.0
CB B:CYS320 4.2 0.1 1.0
CA B:CYS320 4.2 0.7 1.0
CG B:LEU324 4.2 0.0 1.0
C16 B:8A4601 4.3 0.8 1.0
C8 B:8A4601 4.3 0.8 1.0
ND1 B:HIS323 4.4 0.7 1.0
CG B:HIS323 4.4 0.6 1.0
SG B:CYS320 4.4 0.7 1.0
N4 B:8A4601 4.5 0.3 1.0
C B:CYS320 4.5 0.3 1.0
O27 B:8A4601 4.6 0.2 1.0
N B:LEU324 4.8 0.0 1.0
CD1 B:PHE378 4.8 0.5 1.0
CZ B:PHE378 4.8 0.3 1.0
C19 B:8A4601 4.9 0.7 1.0
CA B:HIS323 4.9 0.7 1.0
C B:HIS323 5.0 0.7 1.0

Reference:

D.A.Kummer, M.D.Cummings, M.Abad, J.Barbay, G.Castro, R.Wolin, K.D.Kreutter, U.Maharoof, C.Milligan, R.Nishimura, J.Pierce, C.Schalk-Hihi, J.Spurlino, M.Urbanski, H.Venkatesan, A.Wang, C.Woods, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. Identification and Structure Activity Relationships of Quinoline Tertiary Alcohol Modulators of Ror Gamma T. Bioorg. Med. Chem. Lett. V. 27 2047 2017.
ISSN: ESSN 1464-3405
PubMed: 28318945
DOI: 10.1016/J.BMCL.2017.02.044
Page generated: Sat Dec 12 12:31:18 2020

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