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Zinc in PDB 7g7t: Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm, PDB code: 7g7t was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.26 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.886, 92.516, 120.983, 90, 90, 90
R / Rfree (%) 19.5 / 22.8

Other elements in 7g7t:

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Potassium (K) 1 atom
Calcium (Ca) 2 atoms
Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm (pdb code 7g7t). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm, PDB code: 7g7t:

Zinc binding site 1 out of 1 in 7g7t

Go back to Zinc Binding Sites List in 7g7t
Zinc binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn905

b:28.5
occ:1.00
 O33 A:XVB901 1.8 48.0 1.0
OD1 A:ASP311 2.1 26.5 1.0
NE2 A:HIS315 2.1 31.6 1.0
NE2 A:HIS474 2.1 27.6 1.0
OD2 A:ASP311 2.6 29.5 1.0
CG A:ASP311 2.7 27.0 1.0
S30 A:XVB901 3.0 51.1 1.0
CD2 A:HIS315 3.0 29.0 1.0
CD2 A:HIS474 3.1 25.1 1.0
CE1 A:HIS315 3.1 30.4 1.0
CE1 A:HIS474 3.1 26.8 1.0
N31 A:XVB901 3.2 48.6 1.0
O32 A:XVB901 4.1 49.8 1.0
C6 A:XVB901 4.1 54.1 1.0
ND1 A:HIS315 4.2 28.9 1.0
CB A:ASP311 4.2 25.1 1.0
CG A:HIS315 4.2 30.0 1.0
C3 A:XVB901 4.2 51.6 1.0
OG1 A:THR209 4.2 25.7 1.0
ND1 A:HIS474 4.2 24.9 1.0
CG A:HIS474 4.2 22.6 1.0
CE1 A:HIS359 4.2 26.4 1.0
O A:HOH1001 4.4 36.8 1.0
CE A:MET361 4.4 24.0 1.0
CA A:CA902 4.5 37.9 1.0
NE2 A:HIS359 4.5 25.7 1.0
OD1 A:ASP171 4.7 33.3 1.0
O A:HOH1192 4.8 48.5 1.0
O A:ASP311 5.0 29.3 1.0

Reference:

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Sun Feb 9 00:39:48 2025

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