Chlorine in PDB 3smr: Crystal Structure of Human Wd Repeat Domain 5 with Compound

The structure of Crystal Structure of Human Wd Repeat Domain 5 with Compound, PDB code: 3smr was solved by A.Dong, L.Dombrovski, G.A.Wasney, W.Tempel, G.Senisterra, Y.Bolshan, D.Smil, K.T.Nguyen, T.Hajian, G.Poda, R.Al-Awar, C.Bountra, J.Weigelt, A.M.Edwards, P.J.Brown, M.Schapira, C.H.Arrowsmith, M.Vedadi, H.Wu, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.82
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	204.171, 93.467, 64.786, 90.00, 107.24, 90.00
R / Rfree (%)	17.7 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of Human Wd Repeat Domain 5 with Compound (pdb code 3smr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Wd Repeat Domain 5 with Compound, PDB code: 3smr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Wd Repeat Domain 5 with Compound


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 Human Wd Repeat Domain 5 with Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:27.8 occ:1.00 CLAE A:NP71000 0.0 27.8 1.0 CAS A:NP71000 1.7 26.1 1.0 CAH A:NP71000 2.7 26.8 1.0 CAV A:NP71000 2.7 25.7 1.0 OAB A:NP71000 3.0 25.7 1.0 CAR A:NP71000 3.1 25.4 1.0 O A:HOH647 3.4 40.5 1.0 CD1 A:ILE305 3.7 21.6 1.0 CB A:SER49 3.8 17.8 1.0 CAF A:NP71000 4.0 27.6 1.0 CAI A:NP71000 4.0 27.1 1.0 CA A:SER49 4.1 17.9 1.0 NAQ A:NP71000 4.2 23.8 1.0 CD2 A:LEU321 4.2 24.3 1.0 CAP A:NP71000 4.5 17.5 1.0 CAG A:NP71000 4.5 28.1 1.0 CAN A:NP71000 4.8 16.7 1.0 CG1 A:ILE305 4.8 19.0 1.0 N A:SER49 4.9 18.8 1.0 O A:VAL48 5.0 20.3 1.0 CG2 A:ILE305 5.0 19.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Wd Repeat Domain 5 with Compound


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 Human Wd Repeat Domain 5 with Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1000 b:23.7 occ:1.00 CLAE B:NP71000 0.0 23.7 1.0 CAS B:NP71000 1.7 21.6 1.0 CAH B:NP71000 2.7 22.1 1.0 CAV B:NP71000 2.7 21.6 1.0 OAB B:NP71000 3.0 21.8 1.0 CAR B:NP71000 3.1 21.4 1.0 CD1 B:ILE305 3.4 20.7 1.0 O B:HOH692 3.6 39.4 1.0 CB B:SER49 3.8 17.0 1.0 CD2 B:LEU321 3.9 19.1 1.0 CAF B:NP71000 4.0 22.4 1.0 CAI B:NP71000 4.0 21.8 1.0 CA B:SER49 4.1 17.0 1.0 NAQ B:NP71000 4.2 20.4 1.0 UNK B:UNX405 4.4 30.0 1.0 CAG B:NP71000 4.5 22.4 1.0 CAP B:NP71000 4.5 16.0 1.0 CG1 B:ILE305 4.7 18.8 1.0 CG2 B:ILE305 4.8 18.4 1.0 CAN B:NP71000 4.9 14.5 1.0 N B:SER49 5.0 17.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Wd Repeat Domain 5 with Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Wd Repeat Domain 5 with Compound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1000 b:29.1 occ:1.00 CLAE C:NP71000 0.0 29.1 1.0 CAS C:NP71000 1.7 27.5 1.0 CAH C:NP71000 2.7 27.8 1.0 CAV C:NP71000 2.7 28.5 1.0 OAB C:NP71000 3.1 29.5 1.0 CAR C:NP71000 3.1 29.1 1.0 CD1 C:ILE305 3.6 24.0 1.0 CB C:SER49 3.7 18.9 1.0 CAF C:NP71000 4.0 27.4 1.0 CAI C:NP71000 4.0 28.4 1.0 CA C:SER49 4.1 18.0 1.0 NAQ C:NP71000 4.2 27.4 1.0 CD2 C:LEU321 4.2 20.7 1.0 CAP C:NP71000 4.5 22.1 1.0 CAG C:NP71000 4.5 29.6 1.0 CAN C:NP71000 4.7 21.5 1.0 CG2 C:ILE305 4.8 20.6 1.0 CG1 C:ILE305 4.8 21.5 1.0 N C:SER49 4.9 18.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Wd Repeat Domain 5 with Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Wd Repeat Domain 5 with Compound within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1000 b:25.2 occ:1.00 CLAE D:NP71000 0.0 25.2 1.0 CAS D:NP71000 1.7 23.6 1.0 CAH D:NP71000 2.7 23.7 1.0 CAV D:NP71000 2.7 24.1 1.0 OAB D:NP71000 3.1 25.1 1.0 CAR D:NP71000 3.1 23.4 1.0 CD1 D:ILE305 3.6 21.8 1.0 CD2 D:LEU321 3.8 19.1 1.0 CB D:SER49 3.8 19.2 1.0 CAF D:NP71000 4.0 24.1 1.0 CAI D:NP71000 4.0 24.4 1.0 CA D:SER49 4.1 18.7 1.0 NAQ D:NP71000 4.2 21.8 1.0 CAG D:NP71000 4.5 25.1 1.0 CAP D:NP71000 4.6 19.2 1.0 CG1 D:ILE305 4.7 18.9 1.0 CAN D:NP71000 4.8 18.1 1.0 CG2 D:ILE305 4.9 17.6 1.0 O D:VAL48 4.9 20.2 1.0 N D:SER49 4.9 18.9 1.0

G.Senisterra, H.Wu, A.Allali-Hassani, G.A.Wasney, D.Barsyte-Lovejoy, L.Dombrovski, A.Dong, K.T.Nguyen, D.Smil, Y.Bolshan, T.Hajian, H.He, A.Seitova, I.Chau, F.Li, G.Poda, J.F.Couture, P.J.Brown, R.Al-Awar, M.Schapira, C.H.Arrowsmith, M.Vedadi. Small-Molecule Inhibition of Mll Activity By Disruption of Its Interaction with WDR5. Biochem. J. V. 449 151 2013.
ISSN: ESSN 1470-8728
PubMed: 22989411
DOI: 10.1042/BJ20121280