Chlorine in PDB 3t3m: 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: 3t3m 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)	59.69 / 2.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	261.150, 145.330, 104.680, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.2

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:

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 3t3m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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: 3t3m:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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:30.8 occ:1.00 O B:HOH507 3.2 49.1 1.0 NH1 B:ARG214 3.3 34.6 1.0 C12 A:RC25000 3.3 22.2 1.0 N B:ASN215 3.4 25.1 1.0 N B:TYR122 3.4 23.6 1.0 CA B:ARG214 3.6 31.3 1.0 O B:ASN215 3.7 30.0 1.0 CB B:TYR122 3.7 24.4 1.0 CG B:ARG214 3.7 34.7 1.0 N A:RC25000 3.7 36.8 1.0 ND2 B:ASN215 3.9 15.1 1.0 CB B:SER121 3.9 24.0 1.0 C B:ARG214 4.0 34.5 1.0 C A:RC25000 4.0 26.2 1.0 N01 A:RC25000 4.0 27.9 1.0 CB B:ARG214 4.1 29.7 1.0 CA B:TYR122 4.2 28.6 1.0 O B:SER213 4.2 30.6 1.0 CA B:SER121 4.3 26.1 1.0 C B:SER121 4.3 28.3 1.0 CZ B:ARG214 4.4 48.6 1.0 CA B:ASN215 4.4 25.9 1.0 C B:ASN215 4.4 32.9 1.0 CD B:ARG214 4.6 42.6 1.0 N B:ARG214 4.7 24.4 1.0 CG B:ASN215 4.8 21.2 1.0 OE2 B:GLU220 4.8 27.3 1.0 C B:SER213 4.9 25.5 1.0 OG B:SER121 4.9 25.8 1.0 NE B:ARG214 4.9 49.1 1.0 O A:RC25000 4.9 36.6 1.0

Chlorine binding site 2 out of 3 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:Cl458 b:74.3 occ:1.00 O C:HOH807 2.6 43.5 1.0 NH1 C:ARG279 3.3 50.4 1.0 O C:HOH583 3.4 59.6 1.0 NH2 C:ARG281 3.5 49.6 1.0 C6 D:MAN3323 3.6 0.2 1.0 CD C:ARG279 3.8 40.3 1.0 CD C:ARG281 4.1 53.2 1.0 CZ C:ARG279 4.3 50.9 1.0 CG C:ARG281 4.3 50.4 1.0 O6 D:MAN3323 4.4 0.7 1.0 NE C:ARG279 4.4 48.1 1.0 C4 D:MAN3323 4.5 0.3 1.0 CB C:ARG279 4.6 45.9 1.0 CG C:ARG279 4.6 40.9 1.0 CZ C:ARG281 4.6 54.5 1.0 C5 D:MAN3323 4.6 0.8 1.0 O4 D:MAN3323 4.8 0.9 1.0 NE C:ARG281 4.8 52.1 1.0

Chlorine binding site 3 out of 3 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 D:Cl473 b:42.2 occ:1.00 O C:HOH793 2.6 47.5 1.0 C12 C:RC25000 3.2 26.5 1.0 N D:ASN215 3.3 35.2 1.0 N D:TYR122 3.4 42.6 1.0 CD D:ARG214 3.5 58.5 1.0 ND2 D:ASN215 3.6 31.2 1.0 CA D:ARG214 3.6 51.1 1.0 N C:RC25000 3.7 31.9 1.0 CB D:SER121 3.7 40.3 1.0 O D:ASN215 3.7 39.1 1.0 NH1 D:ARG214 3.8 59.9 1.0 CB D:TYR122 3.9 35.3 1.0 C D:ARG214 4.0 52.2 1.0 C C:RC25000 4.1 42.0 1.0 O D:SER213 4.1 49.0 1.0 N01 C:RC25000 4.2 39.2 1.0 CA D:SER121 4.2 42.3 1.0 CA D:TYR122 4.3 41.2 1.0 C D:SER121 4.3 47.5 1.0 CG D:ARG214 4.3 59.4 1.0 CA D:ASN215 4.4 39.9 1.0 CB D:ARG214 4.4 55.4 1.0 C D:ASN215 4.5 40.0 1.0 NE D:ARG214 4.5 63.0 1.0 O D:HOH480 4.6 45.1 1.0 N D:ARG214 4.6 50.7 1.0 CG D:ASN215 4.6 40.2 1.0 CZ D:ARG214 4.6 63.8 1.0 OE2 D:GLU220 4.7 40.5 1.0 OG D:SER121 4.7 40.9 1.0 C D:SER213 4.8 43.1 1.0 O C:HOH712 4.9 45.1 1.0 CB D:ASN215 5.0 38.8 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