Chlorine in PDB 5vnd: Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527

All present enzymatic activity of Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527:
2.7.10.1;

The structure of Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527, PDB code: 5vnd was solved by J.H.C.Tsai, D.Reynolds, P.Fekkes, P.Smith, N.A.Larsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	99.37 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	208.494, 58.925, 65.935, 90.00, 107.59, 90.00
R / Rfree (%)	17.8 / 22.3

The binding sites of Chlorine atom in the Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527 (pdb code 5vnd). 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 FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527, PDB code: 5vnd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527


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 FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:51.8 occ:1.00 CL1 A:9ES801 0.0 51.8 1.0 C23 A:9ES801 1.8 43.0 1.0 C21 A:9ES801 2.7 47.3 1.0 C16 A:9ES801 2.7 42.4 1.0 O2 A:9ES801 2.8 45.8 1.0 N6 A:9ES801 3.0 45.4 1.0 CB A:ALA640 3.3 36.8 1.0 C15 A:9ES801 3.8 41.1 1.0 CG1 A:ILE545 3.8 33.4 1.0 CA A:ALA640 3.8 35.1 1.0 CG2 A:ILE545 3.9 37.3 1.0 C1 A:EDO806 3.9 60.6 1.0 CD1 A:LEU630 3.9 41.2 1.0 OD1 A:ASP641 4.0 52.2 1.0 C20 A:9ES801 4.0 46.7 1.0 C17 A:9ES801 4.0 46.1 1.0 N A:ASP641 4.0 43.8 1.0 N3 A:9ES801 4.1 42.0 1.0 CB A:ILE545 4.1 33.1 1.0 C22 A:9ES801 4.2 49.1 1.0 O A:9ES801 4.3 52.8 1.0 C A:ALA640 4.5 38.8 1.0 N5 A:9ES801 4.5 45.6 1.0 C18 A:9ES801 4.5 48.7 1.0 C12 A:9ES801 4.6 42.1 1.0 C2 A:EDO806 4.6 55.1 1.0 C13 A:9ES801 4.6 38.2 1.0 CD1 A:ILE545 4.7 33.9 1.0 O1 A:EDO806 4.7 60.4 1.0 CG A:ASP641 4.9 58.9 1.0 O A:HOH927 4.9 74.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527


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 FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:48.5 occ:1.00 CL A:9ES801 0.0 48.5 1.0 C17 A:9ES801 1.8 46.1 1.0 C16 A:9ES801 2.7 42.4 1.0 C18 A:9ES801 2.8 48.7 1.0 O1 A:9ES801 3.0 47.2 1.0 N6 A:9ES801 3.1 45.4 1.0 O A:9ES801 3.3 52.8 1.0 C15 A:9ES801 3.4 41.1 1.0 CB A:LYS514 3.6 48.5 1.0 CG2 A:VAL492 3.8 48.8 1.0 N A:LYS514 3.9 46.7 1.0 CG2 A:VAL561 3.9 35.0 1.0 CG1 A:VAL492 4.0 48.8 1.0 C23 A:9ES801 4.0 43.0 1.0 C20 A:9ES801 4.1 46.7 1.0 CA A:LYS514 4.2 49.0 1.0 C A:VAL513 4.2 50.0 1.0 CB A:ALA512 4.3 40.8 1.0 CD A:LYS514 4.4 61.4 1.0 C19 A:9ES801 4.4 46.1 1.0 CE A:LYS514 4.5 67.8 1.0 N A:VAL513 4.5 46.1 1.0 N5 A:9ES801 4.5 45.6 1.0 CB A:VAL492 4.5 49.5 1.0 C A:ALA512 4.5 40.2 1.0 O A:ALA512 4.6 39.3 1.0 C21 A:9ES801 4.6 47.3 1.0 CG A:LYS514 4.6 55.6 1.0 CA A:VAL513 4.6 46.1 1.0 CG1 A:VAL561 4.7 40.7 1.0 O A:VAL513 4.7 48.4 1.0 N3 A:9ES801 4.8 42.0 1.0 O A:VAL559 4.8 41.6 1.0 O A:HOH927 4.9 74.5 1.0 CB A:VAL561 5.0 39.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527


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 FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:49.5 occ:1.00 CL1 B:9ES801 0.0 49.5 1.0 C23 B:9ES801 1.7 45.2 1.0 C16 B:9ES801 2.7 40.3 1.0 C21 B:9ES801 2.7 46.5 1.0 O2 B:9ES801 2.8 39.4 1.0 N6 B:9ES801 2.9 39.0 1.0 CB B:ALA640 3.2 39.4 1.0 CA B:ALA640 3.7 40.4 1.0 C15 B:9ES801 3.7 41.8 1.0 CG1 B:ILE545 3.8 35.6 1.0 N B:ASP641 3.8 36.8 1.0 OD1 B:ASP641 3.9 57.8 1.0 CG2 B:ILE545 3.9 39.1 1.0 C20 B:9ES801 4.0 44.0 1.0 C17 B:9ES801 4.0 45.3 1.0 CB B:ILE545 4.0 35.9 1.0 N3 B:9ES801 4.1 39.9 1.0 CD1 B:LEU630 4.1 39.8 1.0 C22 B:9ES801 4.2 45.3 1.0 O B:9ES801 4.3 39.1 1.0 C B:ALA640 4.3 35.4 1.0 C18 B:9ES801 4.5 42.6 1.0 N5 B:9ES801 4.5 39.7 1.0 O B:HOH998 4.5 56.7 1.0 O B:HOH936 4.6 59.6 1.0 C12 B:9ES801 4.6 38.6 1.0 C13 B:9ES801 4.7 35.8 1.0 CG B:ASP641 4.7 53.1 1.0 CD1 B:ILE545 4.7 36.0 1.0 CA B:ASP641 4.8 38.7 1.0 N B:ALA640 5.0 35.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527


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 FGFR1-Y563C (FGFR4 Surrogate) Covalently Bound to H3B-6527 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:42.3 occ:1.00 CL B:9ES801 0.0 42.3 1.0 C17 B:9ES801 1.7 45.3 1.0 C18 B:9ES801 2.7 42.6 1.0 C16 B:9ES801 2.8 40.3 1.0 O1 B:9ES801 2.9 40.7 1.0 N6 B:9ES801 3.1 39.0 1.0 O B:9ES801 3.4 39.1 1.0 C15 B:9ES801 3.5 41.8 1.0 CB B:LYS514 3.7 39.9 1.0 N B:LYS514 3.8 35.0 1.0 CG2 B:VAL561 3.8 34.4 1.0 CB B:VAL492 4.0 44.3 1.0 CG2 B:VAL492 4.0 44.3 1.0 C23 B:9ES801 4.0 45.2 1.0 C20 B:9ES801 4.0 44.0 1.0 C B:VAL513 4.1 39.0 1.0 CG1 B:VAL492 4.1 45.7 1.0 CA B:LYS514 4.2 37.8 1.0 CB B:ALA512 4.2 35.7 1.0 C19 B:9ES801 4.3 34.6 1.0 N B:VAL513 4.3 34.6 1.0 C B:ALA512 4.4 36.9 1.0 O B:ALA512 4.4 36.2 1.0 O B:HOH936 4.5 59.6 1.0 CA B:VAL513 4.5 37.1 1.0 N5 B:9ES801 4.5 39.7 1.0 C21 B:9ES801 4.6 46.5 1.0 CG1 B:VAL561 4.6 35.6 1.0 O B:VAL513 4.6 33.5 1.0 CD B:LYS514 4.6 47.5 1.0 CG B:LYS514 4.7 41.4 1.0 O B:VAL559 4.7 34.1 1.0 N3 B:9ES801 4.8 39.9 1.0 CB B:VAL561 4.9 34.1 1.0 CE B:LYS514 4.9 56.0 1.0 CA B:ALA512 5.0 38.8 1.0

J.J.Joshi, H.Coffey, E.Corcoran, J.Tsai, C.L.Huang, K.Ichikawa, S.Prajapati, M.H.Hao, S.Bailey, J.Wu, V.Rimkunas, C.Karr, V.Subramanian, P.Kumar, C.Mackenzie, R.Hurley, T.Satoh, K.Yu, E.Park, N.Rioux, A.Kim, W.G.Lai, L.Yu, P.Zhu, S.Buonamici, N.Larsen, P.Fekkes, J.Wang, M.Warmuth, D.J.Reynolds, P.G.Smith, A.Selvaraj. H3B-6527 Is A Potent and Selective Inhibitor of FGFR4 in FGF19-Driven Hepatocellular Carcinoma. Cancer Res. V. 77 6999 2017.
ISSN: ESSN 1538-7445
PubMed: 29247039
DOI: 10.1158/0008-5472.CAN-17-1865