Chlorine in PDB 5dhh: The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target)

The structure of The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target), PDB code: 5dhh was solved by R.L.Miller, A.A.Thompson, C.Trapella, R.Guerrini, D.Malfacini, N.Patel, G.W.Han, V.Cherezov, G.Calo, V.Katritch, R.C.Stevens, Gpcr Network (Gpcr), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.85 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.300, 168.941, 65.472, 90.00, 103.50, 90.00
R / Rfree (%)	24 / 27.9

The binding sites of Chlorine atom in the The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target) (pdb code 5dhh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target), PDB code: 5dhh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1206 b:0.4 occ:1.00 CLAC A:DGW1206 0.0 0.4 1.0 CAT A:DGW1206 1.7 95.0 1.0 CAH A:DGW1206 2.7 86.8 1.0 CAX A:DGW1206 2.7 81.5 1.0 CBA A:DGW1206 3.0 63.5 1.0 O A:VAL279 3.1 44.6 1.0 CG2 A:VAL283 3.3 42.6 1.0 C A:VAL279 3.4 47.6 1.0 CG1 A:VAL279 3.4 48.0 1.0 CB A:VAL283 3.5 39.7 1.0 CA A:GLN280 3.7 39.8 1.0 N A:GLN280 3.7 45.2 1.0 CAN A:DGW1206 3.9 55.9 1.0 CAE A:DGW1206 4.0 80.2 1.0 CAU A:DGW1206 4.0 91.4 1.0 CG1 A:VAL283 4.0 42.4 1.0 CB A:VAL279 4.0 49.8 1.0 CAM A:DGW1206 4.1 53.4 1.0 CA A:VAL279 4.3 46.4 1.0 CD A:GLN280 4.4 43.0 1.0 CG A:GLN280 4.4 40.0 1.0 CAI A:DGW1206 4.5 79.3 1.0 OE1 A:GLN280 4.5 41.8 1.0 CB A:GLN280 4.6 39.6 1.0 C A:GLN280 4.6 42.1 1.0 O A:GLN280 4.8 42.6 1.0 CAP A:DGW1206 4.8 51.6 1.0 CA A:VAL283 4.8 39.0 1.0 NE2 A:GLN280 4.9 45.4 1.0 CAO A:DGW1206 4.9 43.7 1.0 N A:VAL283 4.9 44.9 1.0 CE A:MET134 5.0 82.1 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1206 b:0.9 occ:1.00 CLAD A:DGW1206 0.0 0.9 1.0 CAU A:DGW1206 1.8 91.4 1.0 CAI A:DGW1206 2.7 79.3 1.0 CAX A:DGW1206 2.8 81.5 1.0 CAM A:DGW1206 3.1 53.4 1.0 CBA A:DGW1206 3.2 63.5 1.0 CAN A:DGW1206 3.4 55.9 1.0 CE2 A:TYR131 3.5 46.3 1.0 CD2 A:TYR131 3.5 50.5 1.0 OD2 A:ASP130 3.5 60.3 1.0 CZ A:TYR131 3.6 41.8 1.0 CG A:TYR131 3.7 43.9 1.0 CE1 A:TYR131 3.8 46.5 1.0 CD1 A:TYR131 3.8 44.2 1.0 CG A:ASP130 3.9 58.7 1.0 CAE A:DGW1206 4.0 80.2 1.0 CA A:TYR131 4.0 40.3 1.0 N A:TYR131 4.0 43.7 1.0 CAT A:DGW1206 4.1 95.0 1.0 C A:ASP130 4.2 53.4 1.0 CAO A:DGW1206 4.3 43.7 1.0 OH A:TYR131 4.3 43.5 1.0 CB A:ASP130 4.4 56.9 1.0 NBB A:DGW1206 4.4 42.5 1.0 O A:ASP130 4.4 63.9 1.0 OD1 A:ASP130 4.4 56.2 1.0 CB A:TYR131 4.5 37.0 1.0 CAP A:DGW1206 4.5 51.6 1.0 CAH A:DGW1206 4.6 86.8 1.0 CA A:ASP130 4.9 51.7 1.0 CB A:MET134 5.0 69.3 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1503 b:0.8 occ:1.00 CLAC B:DGW1503 0.0 0.8 1.0 CAT B:DGW1503 1.7 0.6 1.0 CAH B:DGW1503 2.7 86.9 1.0 CAX B:DGW1503 2.7 94.6 1.0 CBA B:DGW1503 2.9 70.8 1.0 CD B:GLN1344 3.7 48.2 1.0 N B:GLN1344 3.8 40.2 1.0 CG1 B:VAL1343 3.8 46.2 1.0 CA B:GLN1344 3.8 43.8 1.0 CAM B:DGW1503 3.8 61.5 1.0 OE1 B:GLN1344 3.9 49.2 1.0 CAE B:DGW1503 4.0 85.8 1.0 NE2 B:GLN1344 4.0 35.2 1.0 C B:VAL1343 4.0 41.9 1.0 CAU B:DGW1503 4.0 0.8 1.0 CAN B:DGW1503 4.1 49.7 1.0 CG2 B:VAL1347 4.1 42.8 1.0 CG B:GLN1344 4.1 46.7 1.0 CE B:MET1198 4.2 42.4 1.0 O B:VAL1343 4.2 41.5 1.0 CB B:VAL1343 4.2 50.5 1.0 CB B:VAL1347 4.5 48.4 1.0 CAI B:DGW1503 4.5 97.2 1.0 CB B:GLN1344 4.5 41.3 1.0 CAO B:DGW1503 4.7 53.4 1.0 CE3 B:TRP1340 4.7 53.1 1.0 CA B:VAL1343 4.8 48.4 1.0 CAP B:DGW1503 4.8 47.2 1.0 CZ3 B:TRP1340 4.9 50.8 1.0 CG1 B:VAL1347 5.0 44.2 1.0 SD B:MET1198 5.0 48.6 1.0 C B:GLN1344 5.0 53.3 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of Nociceptin/Orphanin Fq Peptide Receptor (Nop) in Complex with Sb-612111 (Psi Community Target) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1503 b:0.3 occ:1.00 CLAD B:DGW1503 0.0 0.3 1.0 CAU B:DGW1503 1.8 0.8 1.0 CAI B:DGW1503 2.7 97.2 1.0 CAX B:DGW1503 2.8 94.6 1.0 CAN B:DGW1503 3.2 49.7 1.0 CBA B:DGW1503 3.2 70.8 1.0 CD1 B:TYR1195 3.3 59.0 1.0 CG B:TYR1195 3.3 50.6 1.0 CAM B:DGW1503 3.3 61.5 1.0 CE1 B:TYR1195 3.3 61.2 1.0 CD2 B:TYR1195 3.4 52.8 1.0 CZ B:TYR1195 3.4 60.7 1.0 CE2 B:TYR1195 3.4 55.1 1.0 CA B:TYR1195 3.7 40.9 1.0 N B:TYR1195 3.8 43.0 1.0 CAE B:DGW1503 4.0 85.8 1.0 C B:ASP1194 4.0 47.7 1.0 OD1 B:ASP1194 4.1 56.0 1.0 CAT B:DGW1503 4.1 0.6 1.0 CB B:TYR1195 4.1 38.9 1.0 CG B:ASP1194 4.1 51.3 1.0 O B:ASP1194 4.1 50.2 1.0 OH B:TYR1195 4.2 67.5 1.0 CB B:ASP1194 4.3 45.7 1.0 CAP B:DGW1503 4.3 47.2 1.0 NBB B:DGW1503 4.3 49.6 1.0 CAO B:DGW1503 4.4 53.4 1.0 CAH B:DGW1503 4.5 86.9 1.0 OD2 B:ASP1194 4.7 48.9 1.0 CA B:ASP1194 4.8 46.3 1.0 CB B:MET1198 4.9 45.4 1.0

R.L.Miller, A.A.Thompson, C.Trapella, R.Guerrini, D.Malfacini, N.Patel, G.W.Han, V.Cherezov, G.Calo, V.Katritch, R.C.Stevens. The Importance of Ligand-Receptor Conformational Pairs in Stabilization: Spotlight on the N/Ofq G Protein-Coupled Receptor. Structure V. 23 2291 2015.
ISSN: ISSN 0969-2126
PubMed: 26526853
DOI: 10.1016/J.STR.2015.07.024