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Molybdenum in the structure of Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase From Pelobacter Acidigallici Complexed With Inhibitor 1,2,4,5-Tetrahydroxy-Benzene (pdb 1ti6)

The binding sites of Molybdenum atom in the structure of Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase From Pelobacter Acidigallici Complexed With Inhibitor 1,2,4,5-Tetrahydroxy-Benzene (pdb code 1ti6). This binding sites where shown with 5.0 Angstroms radius around Molybdenum atom.
The 1ti6 structure was solved by A.MESSERSCHMIDT, H.NIESSEN, D.ABT, O.EINSLE, B.SCHINK, P.M.H.KRONECK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
Resolution (A)25.0-2.0
Space groupP1
a (A)172.575
b (A)178.437
c (A)179.665
alpha (°)63.83
beta (°)64.40
gamma (°)65.04
Rfactor (%)17.2
Rfree (%)20.3

Molybdenum Binding Sites:

Molybdenum binding site 1 out of 6 in 1ti6


Molybdenum binding site 1 out of 6 in 1ti6
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stereopicture of Molybdenum binding site 1 out of 6 in 1ti6
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Molybdenum in the PDB 1ti6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: His144, A: Asp174, A: Ser175, A: His738, A: His744, A: Mgd900, A: Mgd902, A: Btt950,

conact list:


AtomAtomDistance (A)
MoNE2 A:His1443.85
MoCD2 A:His1444.69
MoCE1 A:His1444.78
MoOD2 A:Asp1744.90
MoC A:Asp1744.94
MoOD1 A:Asp1743.80
MoCG A:Asp1744.38
MoN A:Ser1753.96
MoCB A:Ser1753.10
MoOG A:Ser1751.84
MoCA A:Ser1753.68
MoNE2 A:His7384.76
MoND1 A:His7384.89
MoCE1 A:His7383.94
MoNE2 A:His7444.25
MoS13 A:Mgd9002.37
MoC13 A:Mgd9003.62
MoC12 A:Mgd9003.65
MoS12 A:Mgd9002.42
MoS13 A:Mgd9022.41
MoC11 A:Mgd9025.00
MoC13 A:Mgd9023.61
MoC12 A:Mgd9023.58
MoS12 A:Mgd9022.37
MoC6 A:Btt9504.07
MoO5 A:Btt9502.33
MoC5 A:Btt9503.31
MoC4 A:Btt9504.45
MoO4 A:Btt9504.49

interactive model:


Molybdenum binding site 2 out of 6 in 1ti6


Molybdenum binding site 2 out of 6 in 1ti6
Click to enlarge
stereopicture of Molybdenum binding site 2 out of 6 in 1ti6
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Molybdenum in the PDB 1ti6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: C: His144, C: Asp174, C: Ser175, C: His738, C: His744, C: Mgd900, C: Mgd902, C: Btt950,

conact list:


AtomAtomDistance (A)
MoNE2 C:His1443.92
MoCD2 C:His1444.66
MoCE1 C:His1444.94
MoOD2 C:Asp1744.88
MoC C:Asp1744.94
MoOD1 C:Asp1743.79
MoCG C:Asp1744.38
MoN C:Ser1753.98
MoCB C:Ser1753.12
MoOG C:Ser1751.84
MoCA C:Ser1753.70
MoNE2 C:His7384.74
MoND1 C:His7384.87
MoCE1 C:His7383.93
MoNE2 C:His7444.25
MoCE1 C:His7444.97
MoS13 C:Mgd9002.38
MoC13 C:Mgd9003.63
MoC12 C:Mgd9003.67
MoS12 C:Mgd9002.43
MoS13 C:Mgd9022.42
MoC13 C:Mgd9023.65
MoC12 C:Mgd9023.63
MoS12 C:Mgd9022.39
MoC6 C:Btt9504.05
MoO5 C:Btt9502.41
MoC5 C:Btt9503.35
MoC4 C:Btt9504.54
MoO4 C:Btt9504.62

interactive model:


Molybdenum binding site 3 out of 6 in 1ti6


Molybdenum binding site 3 out of 6 in 1ti6
Click to enlarge
stereopicture of Molybdenum binding site 3 out of 6 in 1ti6
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Molybdenum in the PDB 1ti6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: E: His144, E: Asp174, E: Ser175, E: His738, E: His744, E: Mgd900, E: Mgd902, E: Btt950,

conact list:


AtomAtomDistance (A)
MoNE2 E:His1443.90
MoCD2 E:His1444.69
MoCE1 E:His1444.88
MoOD2 E:Asp1744.86
MoC E:Asp1744.97
MoOD1 E:Asp1743.84
MoCG E:Asp1744.40
MoN E:Ser1753.99
MoCB E:Ser1753.11
MoOG E:Ser1751.84
MoCA E:Ser1753.70
MoNE2 E:His7384.78
MoND1 E:His7384.90
MoCE1 E:His7383.96
MoNE2 E:His7444.29
MoS13 E:Mgd9002.38
MoC13 E:Mgd9003.64
MoC12 E:Mgd9003.68
MoS12 E:Mgd9002.43
MoS13 E:Mgd9022.41
MoC13 E:Mgd9023.62
MoC12 E:Mgd9023.59
MoS12 E:Mgd9022.38
MoC6 E:Btt9503.91
MoO5 E:Btt9502.27
MoC5 E:Btt9503.20
MoC4 E:Btt9504.40
MoO4 E:Btt9504.49

interactive model:


Molybdenum binding site 4 out of 6 in 1ti6


Molybdenum binding site 4 out of 6 in 1ti6
Click to enlarge
stereopicture of Molybdenum binding site 4 out of 6 in 1ti6
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Molybdenum in the PDB 1ti6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: G: His144, G: Asp174, G: Ser175, G: His738, G: His744, G: Mgd900, G: Mgd902, G: Btt950,

conact list:


AtomAtomDistance (A)
MoNE2 G:His1443.82
MoCD2 G:His1444.66
MoCE1 G:His1444.76
MoOD2 G:Asp1744.92
MoC G:Asp1744.95
MoOD1 G:Asp1743.58
MoCG G:Asp1744.35
MoN G:Ser1754.00
MoCB G:Ser1753.11
MoOG G:Ser1751.83
MoCA G:Ser1753.69
MoNE2 G:His7384.73
MoND1 G:His7384.87
MoCE1 G:His7383.92
MoNE2 G:His7444.27
MoS13 G:Mgd9002.37
MoC13 G:Mgd9003.64
MoC12 G:Mgd9003.68
MoS12 G:Mgd9002.44
MoS13 G:Mgd9022.43
MoC11 G:Mgd9025.00
MoC13 G:Mgd9023.63
MoC12 G:Mgd9023.60
MoS12 G:Mgd9022.38
MoC6 G:Btt9504.03
MoO5 G:Btt9502.32
MoC5 G:Btt9503.30
MoC4 G:Btt9504.47
MoO4 G:Btt9504.52

interactive model:


Molybdenum binding site 5 out of 6 in 1ti6


Molybdenum binding site 5 out of 6 in 1ti6
Click to enlarge
stereopicture of Molybdenum binding site 5 out of 6 in 1ti6
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Molybdenum in the PDB 1ti6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: I: His144, I: Asp174, I: Ser175, I: His738, I: His744, I: Mgd900, I: Mgd902, I: Btt950,

conact list:


AtomAtomDistance (A)
MoNE2 I:His1443.88
MoCD2 I:His1444.70
MoCE1 I:His1444.85
MoOD2 I:Asp1744.88
MoC I:Asp1744.93
MoOD1 I:Asp1743.80
MoCG I:Asp1744.39
MoN I:Ser1753.97
MoCB I:Ser1753.11
MoOG I:Ser1751.84
MoCA I:Ser1753.67
MoNE2 I:His7384.71
MoND1 I:His7384.88
MoCE1 I:His7383.91
MoNE2 I:His7444.22
MoCE1 I:His7444.99
MoS13 I:Mgd9002.40
MoC13 I:Mgd9003.65
MoC12 I:Mgd9003.69
MoS12 I:Mgd9002.43
MoS13 I:Mgd9022.42
MoC13 I:Mgd9023.64
MoC12 I:Mgd9023.61
MoS12 I:Mgd9022.38
MoC6 I:Btt9504.07
MoO5 I:Btt9502.33
MoC5 I:Btt9503.33
MoC4 I:Btt9504.47
MoO4 I:Btt9504.52

interactive model:


Molybdenum binding site 6 out of 6 in 1ti6


Molybdenum binding site 6 out of 6 in 1ti6
Click to enlarge
stereopicture of Molybdenum binding site 6 out of 6 in 1ti6
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Molybdenum in the PDB 1ti6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Molybdenum atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: K: His144, K: Asp174, K: Ser175, K: His738, K: His744, K: Mgd900, K: Mgd902, K: Btt950,

conact list:


AtomAtomDistance (A)
MoNE2 K:His1443.84
MoCD2 K:His1444.62
MoCE1 K:His1444.82
MoOD2 K:Asp1744.89
MoC K:Asp1744.94
MoOD1 K:Asp1743.79
MoCG K:Asp1744.38
MoN K:Ser1753.95
MoCB K:Ser1753.10
MoOG K:Ser1751.84
MoCA K:Ser1753.67
MoNE2 K:His7384.80
MoND1 K:His7384.94
MoCE1 K:His7383.99
MoNE2 K:His7444.26
MoCE1 K:His7444.99
MoS13 K:Mgd9002.39
MoC13 K:Mgd9003.61
MoC12 K:Mgd9003.64
MoS12 K:Mgd9002.42
MoS13 K:Mgd9022.41
MoC11 K:Mgd9024.98
MoC13 K:Mgd9023.61
MoC12 K:Mgd9023.57
MoS12 K:Mgd9022.36
MoC6 K:Btt9504.02
MoO5 K:Btt9502.38
MoC5 K:Btt9503.36
MoC4 K:Btt9504.55
MoO4 K:Btt9504.64

interactive model:




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