Chlorine in PDB 7kxe: Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol

Enzymatic activity of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol

All present enzymatic activity of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol, PDB code: 7kxe was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.22 / 2.42
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 61.465, 61.465, 156.755, 90, 90, 90
R / Rfree (%) 18.8 / 24.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol (pdb code 7kxe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol, PDB code: 7kxe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7kxe

Go back to Chlorine Binding Sites List in 7kxe
Chlorine binding site 1 out of 2 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4000

b:40.8
occ:1.00
 CL1 A:Z7H4000 0.0 40.8 1.0
C24 A:Z7H4000 1.7 38.9 1.0
C23 A:Z7H4000 2.7 38.8 1.0
C19 A:Z7H4000 2.7 37.1 1.0
O18 A:Z7H4000 3.0 34.0 1.0
CZ A:PHE388 3.5 25.0 1.0
C16 A:Z7H4000 3.6 31.7 1.0
CE2 A:PHE388 3.8 25.2 1.0
C15 A:Z7H4000 3.8 30.9 1.0
CE1 A:PHE388 3.9 25.1 1.0
CE1 A:PHE401 4.0 26.7 1.0
C20 A:Z7H4000 4.0 38.5 1.0
C22 A:Z7H4000 4.0 39.1 1.0
CG1 A:VAL376 4.1 27.0 1.0
CD2 A:PHE388 4.4 25.0 1.0
CD1 A:PHE388 4.5 24.7 1.0
C21 A:Z7H4000 4.5 38.5 1.0
CG2 A:ILE400 4.5 22.9 1.0
CD1 A:PHE401 4.7 25.8 1.0
CG A:PHE388 4.7 24.9 1.0
C17 A:Z7H4000 4.7 30.4 1.0
CD1 A:ILE397 4.7 30.9 1.0
CZ A:PHE401 4.8 26.4 1.0
CG2 A:VAL376 4.9 27.5 1.0
CB A:VAL376 5.0 27.0 1.0
SD A:MET365 5.0 52.7 1.0

Chlorine binding site 2 out of 2 in 7kxe

Go back to Chlorine Binding Sites List in 7kxe
Chlorine binding site 2 out of 2 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with {3,5-Dichloro-4-[4-Methoxy-3- (Propan-2-Yl)Phenoxy]Phenyl}Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4000

b:40.4
occ:1.00
 CL2 A:Z7H4000 0.0 40.4 1.0
C20 A:Z7H4000 1.7 38.5 1.0
C21 A:Z7H4000 2.7 38.5 1.0
C19 A:Z7H4000 2.7 37.1 1.0
O18 A:Z7H4000 2.9 34.0 1.0
C16 A:Z7H4000 3.4 31.7 1.0
O A:CYS320 3.5 21.8 1.0
CA A:CYS320 3.6 20.7 1.0
CB A:CYS320 3.6 21.5 1.0
C15 A:Z7H4000 3.8 30.9 1.0
CG A:LEU324 3.8 23.7 1.0
SG A:CYS320 3.9 25.5 1.0
C A:CYS320 4.0 21.2 1.0
C24 A:Z7H4000 4.0 38.9 1.0
C22 A:Z7H4000 4.0 39.1 1.0
CB A:HIS323 4.0 24.8 1.0
CE1 A:PHE378 4.0 24.6 1.0
C17 A:Z7H4000 4.0 30.4 1.0
CD2 A:LEU324 4.1 24.6 1.0
CD1 A:LEU324 4.3 23.5 1.0
N A:LEU324 4.5 21.3 1.0
C23 A:Z7H4000 4.5 38.8 1.0
CD1 A:PHE378 4.5 23.7 1.0
CD2 A:HIS323 4.6 32.0 1.0
C14 A:Z7H4000 4.7 30.2 1.0
CG A:HIS323 4.7 30.5 1.0
N A:CYS320 4.8 20.5 1.0
C12 A:Z7H4000 4.9 30.1 1.0
CA A:HIS323 4.9 22.3 1.0
C A:HIS323 4.9 21.5 1.0
CB A:LEU324 5.0 21.6 1.0

Reference:

Z.Ruan, P.K.Park, D.Wei, A.Purandare, H.Wan, D.Omalley, S.Stachura, H.Perez, C.L.Cavallaro, C.A.Weigelt, J.S.Sack, M.Ruzanov, J.Khan, M.Gururajan, J.J.Wong, Y.Huang, M.Yarde, Z.Li, C.Chen, H.Sun, V.Borowski, J.H.Xie, M.Anthony, M.Agler, B.E.Fink, L.S.Harikrishnan. Substituted Diaryl Ether Compounds As Retinoic Acid-Related Orphan Receptor-Gammat (Rorgammat) Agonists Bioorg.Med.Chem.Lett. 2020.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2021.127778
Page generated: Mon Jul 29 23:46:07 2024

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