The binding sites of Bromine atom in the structure of Crystal Structure of PTP1B-Inhibitor Complex (pdb code 2nt7). This binding sites where shown with 5.0 Angstroms radius around Bromine atom.
The 2nt7 structure was solved by W.XU, B.FOLLOWS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 20.0-2.1 | | Space group | P3121 | | a (A) | 88.296 | | b (A) | 88.296 | | c (A) | 104.027 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 120.00 | | Rfactor (%) | 20.6 | | Rfree (%) | 23.1 |
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Bromine binding site 1 out of 1 in 2nt7
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2nt7. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Phe182, A: Ala217, A: Ile219, A: Gly220, A: Gln262, A: 902800, A: Hoh834, A: Hoh986, | conact list:
| Atom | Atom | Distance (A) | | Br | CZ A:Phe182 | 4.89 | | Br | CE1 A:Phe182 | 4.65 | | Br | CB A:Ala217 | 4.05 | | Br | CB A:Ile219 | 4.80 | | Br | CD1 A:Ile219 | 3.47 | | Br | C A:Ile219 | 4.95 | | Br | CG1 A:Ile219 | 3.34 | | Br | N A:Gly220 | 4.07 | | Br | CA A:Gly220 | 4.36 | | Br | NE2 A:Gln262 | 4.54 | | Br | OE1 A:Gln262 | 3.64 | | Br | CB A:Gln262 | 4.08 | | Br | CD A:Gln262 | 3.56 | | Br | CG A:Gln262 | 2.94 | | Br | S1 A:902800 | 4.40 | | Br | C11 A:902800 | 4.70 | | Br | O20 A:902800 | 3.26 | | Br | C2 A:902800 | 4.17 | | Br | BR19 A:902800 | 0.00 | | Br | O25 A:902800 | 4.74 | | Br | C5 A:902800 | 2.97 | | Br | C4 A:902800 | 1.90 | | Br | C10 A:902800 | 3.49 | | Br | C22 A:902800 | 4.38 | | Br | C9 A:902800 | 3.53 | | Br | C14 A:902800 | 4.76 | | Br | C3 A:902800 | 2.93 | | Br | C21 A:902800 | 3.56 | | Br | O A:Hoh834 | 3.30 | | Br | O A:Hoh986 | 4.66 |
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