Chlorine in PDB 7kxd: 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: 7kxd was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.45 / 1.62
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 61.81, 61.81, 155.735, 90, 90, 90
R / Rfree (%) 19.9 / 23.9

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 7kxd). 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: 7kxd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7kxd

Go back to Chlorine Binding Sites List in 7kxd
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:37.7
occ:1.00
 CL1 A:Z7G4000 0.0 37.7 1.0
C5 A:Z7G4000 1.7 35.9 1.0
C8 A:Z7G4000 2.7 35.8 1.0
C3 A:Z7G4000 2.7 34.5 1.0
O4 A:Z7G4000 3.0 32.8 1.0
C7 A:Z7G4000 3.6 31.1 1.0
C11 A:Z7G4000 3.7 29.8 1.0
CE1 A:PHE401 3.9 23.4 1.0
CE2 A:PHE388 4.0 24.0 1.0
CD1 A:ILE397 4.0 25.4 1.0
C6 A:Z7G4000 4.0 35.1 1.0
C12 A:Z7G4000 4.0 36.1 1.0
CZ A:PHE388 4.0 24.1 1.0
CG2 A:ILE400 4.1 22.5 1.0
CD2 A:PHE388 4.3 23.1 1.0
CE1 A:PHE388 4.3 24.1 1.0
CD1 A:PHE401 4.4 22.8 1.0
CG2 A:ILE397 4.4 22.6 1.0
C9 A:Z7G4000 4.5 35.1 1.0
CG A:PHE388 4.6 22.3 1.0
C10 A:Z7G4000 4.6 30.4 1.0
CD1 A:PHE388 4.6 22.9 1.0
SD A:MET365 4.7 36.9 1.0
CD1 A:ILE400 4.7 24.9 1.0
CB A:ILE400 4.7 22.4 1.0
C14 A:Z7G4000 4.9 29.2 1.0
CZ A:PHE401 4.9 22.8 1.0
CG1 A:VAL376 5.0 25.4 1.0

Chlorine binding site 2 out of 2 in 7kxd

Go back to Chlorine Binding Sites List in 7kxd
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:36.3
occ:1.00
 CL2 A:Z7G4000 0.0 36.3 1.0
C6 A:Z7G4000 1.7 35.1 1.0
C9 A:Z7G4000 2.7 35.1 1.0
C3 A:Z7G4000 2.7 34.5 1.0
O4 A:Z7G4000 3.0 32.8 1.0
C7 A:Z7G4000 3.4 31.1 1.0
O A:CYS320 3.6 22.0 1.0
CB A:CYS320 3.7 21.8 1.0
CA A:CYS320 3.7 20.6 1.0
C11 A:Z7G4000 3.7 29.8 1.0
CG A:LEU324 3.9 22.1 1.0
CE1 A:PHE378 3.9 25.8 1.0
SG A:CYS320 4.0 25.7 1.0
C12 A:Z7G4000 4.0 36.1 1.0
C5 A:Z7G4000 4.0 35.9 1.0
C A:CYS320 4.1 20.8 1.0
CB A:HIS323 4.1 20.7 1.0
CD2 A:LEU324 4.1 23.6 1.0
C10 A:Z7G4000 4.2 30.4 1.0
CD1 A:LEU324 4.4 23.2 1.0
CD1 A:PHE378 4.5 24.4 1.0
C8 A:Z7G4000 4.5 35.8 1.0
N A:LEU324 4.6 18.1 1.0
C14 A:Z7G4000 4.7 29.2 1.0
CG A:HIS323 5.0 23.4 1.0
CZ A:PHE378 5.0 25.6 1.0
N A:CYS320 5.0 20.2 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 23:45:40 2024

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