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    PDB 12ca-1dr4
    PDB 1dr5-1ht3
    PDB 1hzx-1mms
    PDB 1moo-1rhy
    PDB 1rnr-1zfk
    PDB 1zfq-2geh
      1zfq
      1zge
      1zgf
      1zh9
      1zhj
      1zi1
      1zi3
      1zi4
      1zi5
      1ziz
      1zj0
      1zj1
      1zj2
      1zj3
      1zjo
      1zjp
      2a1i
      2a1j
      2a8u
      2a8w
      2abe
      2alx
      2aw1
      2bno
      2bte
      2byt
      2ca2
      2cbc
      2cfp
      2cfq
      2d2n
      2d5g
      2di4
      2dpm
      2epm
      2esw
      2ez7
      2f14
      2fbh
      2fmg
      2fmz
      2foq
      2fos
      2fou
      2fov
      2fxm
      2g87
      2ga8
      2gd8
      2geh
    PDB 2gv9-2wcd
    PDB 2wiu-3k34
    PDB 3k4o-9ca2

Mercury in the structure of Carbonic Anhydrase Inhibitors: Valdecoxib Binds To A Different Active Site Region of The Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib (pdb 2aw1)






The binding sites of Mercury atom in the structure of Carbonic Anhydrase Inhibitors: Valdecoxib Binds To A Different Active Site Region of The Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib (pdb code 2aw1). This binding sites where shown with 5.0 Angstroms radius around Mercury atom.
The 2aw1 structure was solved by A.DI FIORE, C.PEDONE, K.D'AMBROSIO, A.SCOZZAFAVA, G.DE SIMONE, C.T.SUPURAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
Resolution (A)20.0-1.5
Space groupP1211
a (A)42.051
b (A)41.320
c (A)71.765
alpha (°)90.00
beta (°)104.26
gamma (°)90.00
Rfactor (%)18.5
Rfree (%)20


Mercury Binding Sites:

Mercury binding site 1 out of 1 in 2aw1


Mercury binding site 1 out of 1 in 2aw1
Click to enlarge
stereopicture of Mercury binding site 1 out of 1 in 2aw1
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 2aw1. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Mercury atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Val135, A: Gln136, A: Gln137, A: Pro138, A: Leu204, A: Glu205, A: Cys206, A: Hgb263, A: Hoh334, A: Hoh408, A: Hoh468,

conact list:


AtomAtomDistance (A)
HgO A:Val1354.24
HgC A:Val1354.48
HgO A:Gln1364.78
HgN A:Gln1364.68
HgC A:Gln1364.23
HgCA A:Gln1364.61
HgO A:Gln1372.99
HgN A:Gln1373.84
HgC A:Gln1373.41
HgCA A:Gln1374.18
HgN A:Pro1383.89
HgCD A:Pro1384.88
HgC A:Pro1384.89
HgCA A:Pro1384.00
HgC A:Leu2044.97
HgO A:Glu2053.02
HgN A:Glu2054.32
HgC A:Glu2053.40
HgCA A:Glu2054.41
HgN A:Cys2063.64
HgCB A:Cys2063.05
HgSG A:Cys2062.03
HgC A:Cys2064.96
HgCA A:Cys2063.49
HgC6 A:Hgb2633.02
HgHG A:Hgb2630.00
HgC5 A:Hgb2633.00
HgC7 A:Hgb2632.04
HgC4 A:Hgb2634.35
HgC3 A:Hgb2634.33
HgC2 A:Hgb2634.88
HgO A:Hoh3343.80
HgO A:Hoh4082.94
HgO A:Hoh4684.83

interactive model:




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