Chlorine in PDB 3t3p: A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas

The structure of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas, PDB code: 3t3p was solved by J.Zhu, J.Zhu, T.A.Springer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.39 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	259.533, 145.257, 104.798, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22

The structure of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Calcium	(Ca)	12 atoms

The binding sites of Chlorine atom in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas (pdb code 3t3p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas, PDB code: 3t3p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl473 b:13.0 occ:1.00 O B:HOH1123 2.9 34.0 1.0 O B:HOH1120 2.9 11.8 1.0 N B:TYR122 3.2 9.8 1.0 N B:ASN215 3.3 4.1 1.0 CA B:ARG214 3.6 17.9 1.0 O B:ASN215 3.6 7.0 1.0 CB B:SER121 3.6 8.5 1.0 CB B:TYR122 3.7 12.6 1.0 O B:HOH578 3.8 23.5 1.0 ND2 B:ASN215 3.9 7.4 1.0 CG B:ARG214 3.9 20.9 1.0 C B:ARG214 3.9 17.6 1.0 CA B:TYR122 4.1 13.4 1.0 CA B:SER121 4.1 12.1 1.0 C B:SER121 4.1 16.3 1.0 CB B:ARG214 4.1 18.6 1.0 O B:SER213 4.2 11.3 1.0 O B:HOH935 4.3 38.1 1.0 CA B:ASN215 4.4 5.2 1.0 C B:ASN215 4.4 10.1 1.0 OG B:SER121 4.4 7.6 1.0 MG B:MG2001 4.5 0.0 0.5 N B:ARG214 4.6 15.6 1.0 O B:HOH744 4.7 38.9 1.0 OE2 B:GLU220 4.8 12.2 1.0 O B:HOH920 4.8 27.0 1.0 CG B:ASN215 4.8 10.0 1.0 C B:SER213 4.9 9.4 1.0 CD B:ARG214 4.9 26.7 1.0 N B:SER123 5.0 9.1 1.0

Chlorine binding site 2 out of 4 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl461 b:42.2 occ:1.00 OE1 C:GLN444 3.5 19.3 1.0 NE2 C:GLN444 4.0 18.1 1.0 CD C:GLN444 4.2 20.8 1.0 CE1 C:PHE411 4.2 13.4 1.0 O C:HOH647 4.3 26.6 1.0 CD1 C:PHE411 4.4 15.3 1.0 CD2 C:PHE10 4.4 17.1 1.0 CE2 C:PHE10 4.5 17.7 1.0 CG C:PHE10 4.6 20.8 1.0 CZ C:PHE10 4.7 18.8 1.0 CD1 C:PHE10 4.8 16.5 1.0 CE1 C:PHE10 4.8 20.7 1.0

Chlorine binding site 3 out of 4 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl462 b:57.7 occ:1.00 NE1 C:TRP58 3.0 29.1 1.0 O C:HOH615 3.5 30.2 1.0 CE2 C:TRP58 3.8 25.7 1.0 CZ2 C:TRP58 3.9 26.7 1.0 CD1 C:TRP58 4.1 24.8 1.0 CB C:ASP428 4.2 27.2 1.0 CB C:ALA60 4.7 24.4 1.0 CA C:ASP428 4.8 28.2 1.0

Chlorine binding site 4 out of 4 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl473 b:22.7 occ:1.00 O D:HOH1126 2.9 17.6 1.0 N D:TYR122 3.2 22.3 1.0 N D:ASN215 3.3 19.1 1.0 O D:HOH513 3.5 31.3 1.0 CA D:ARG214 3.6 32.5 1.0 CB D:SER121 3.6 22.1 1.0 O D:ASN215 3.6 17.2 1.0 CG D:ARG214 3.6 33.2 1.0 ND2 D:ASN215 3.7 20.2 1.0 CB D:TYR122 3.7 20.3 1.0 C D:ARG214 3.9 28.2 1.0 CA D:TYR122 4.1 21.1 1.0 CB D:ARG214 4.1 34.3 1.0 CA D:SER121 4.1 18.3 1.0 C D:SER121 4.1 22.6 1.0 O D:SER213 4.3 21.0 1.0 OG D:SER121 4.3 21.8 1.0 CA D:ASN215 4.3 20.2 1.0 C D:ASN215 4.4 18.0 1.0 MG D:MG2001 4.5 7.4 0.5 N D:ARG214 4.7 26.0 1.0 CG D:ASN215 4.7 23.4 1.0 O D:HOH1205 4.8 52.9 1.0 O D:HOH1115 4.9 27.4 1.0 OE2 D:GLU220 4.9 19.3 1.0 C D:SER213 4.9 22.0 1.0 CB D:ASN215 5.0 17.5 1.0

J.Zhu, W.S.Choi, J.G.Mccoy, A.Negri, J.Zhu, S.Naini, J.Li, M.Shen, W.Huang, D.Bougie, M.Rasmussen, R.Aster, C.J.Thomas, M.Filizola, T.A.Springer, B.S.Coller. Structure-Guided Design of A High-Affinity Platelet Integrin ALPHAIIBBETA3 Receptor Antagonist That Disrupts MG2+ Binding to the Midas Sci Transl Med V. 4 5RA32 2012.
ISSN: ISSN 1946-6234
PubMed: 22422993
DOI: 10.1126/SCITRANSLMED.3003576