Vanadium in PDB 3qcc: Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form

All present enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form:
3.1.3.48;

The structure of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form, PDB code: 3qcc was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.65 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.900, 77.700, 123.700, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 26.7

The binding sites of Vanadium atom in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form (pdb code 3qcc). This binding sites where shown within 5.0 Angstroms radius around Vanadium atom.
In total 2 binding sites of Vanadium where determined in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form, PDB code: 3qcc:
Jump to Vanadium binding site number: 1; 2;

Vanadium binding site 1 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 1 of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:V2001 b:26.1 occ:0.50 V A:VO42001 0.0 26.1 0.5 O4 A:VO42001 1.6 26.5 0.5 O3 A:VO42001 1.6 20.6 0.5 O2 A:VO42001 1.6 25.6 0.5 O1 A:VO42001 1.8 28.6 0.5 SG A:CYS1060 2.6 28.0 1.0 CB A:CYS1060 3.6 25.6 1.0 N A:GLY1065 3.6 33.8 1.0 OD1 A:ASP1028 3.7 33.4 0.5 N A:ALA1062 3.9 28.5 1.0 N A:ARG1066 3.9 31.1 1.0 N A:SER1061 4.0 31.5 1.0 CA A:GLY1065 4.0 33.1 1.0 NE A:ARG1066 4.1 38.0 1.0 NH2 A:ARG1066 4.2 40.1 1.0 N A:GLY1063 4.2 29.6 1.0 CB A:ALA1062 4.3 26.9 1.0 N A:VAL1064 4.3 30.4 1.0 NE2 A:GLN1104 4.4 41.6 1.0 C A:GLY1065 4.5 31.5 1.0 CA A:ALA1062 4.5 29.7 1.0 CG A:ASP1028 4.5 32.7 0.5 CZ A:ARG1066 4.6 42.8 1.0 CA A:SER1061 4.7 31.0 1.0 C A:VAL1064 4.7 32.4 1.0 CB A:ARG1066 4.8 32.1 1.0 C A:SER1061 4.8 28.1 1.0 CB A:SER1061 4.8 33.3 1.0 CA A:CYS1060 4.8 29.9 1.0 CG2 A:VAL1064 4.8 27.9 1.0 C A:ALA1062 4.8 29.4 1.0 CG A:ARG1066 4.8 35.2 1.0 C A:CYS1060 4.9 32.2 1.0 OD2 A:ASP1028 4.9 31.9 0.5 CA A:ARG1066 5.0 31.0 1.0

Vanadium binding site 2 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 2 of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with Vanadate, Orthorhombic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:V2001 b:58.4 occ:1.00 V B:VO42001 0.0 58.4 1.0 O3 B:VO42001 1.6 53.8 1.0 O2 B:VO42001 1.6 57.6 1.0 O4 B:VO42001 1.7 58.9 1.0 O1 B:VO42001 1.7 59.0 1.0 SG B:CYS1060 2.7 44.5 1.0 O B:HOH2101 3.5 62.5 1.0 N B:GLY1065 3.7 44.2 1.0 N B:ALA1062 3.8 41.9 1.0 NE2 B:GLN1104 3.8 48.4 1.0 CB B:CYS1060 3.8 44.3 1.0 OD1 B:ASP1028 3.8 65.8 1.0 NH1 B:ARG1066 3.8 57.0 1.0 CA B:GLY1065 4.1 45.4 1.0 N B:ARG1066 4.1 45.7 1.0 N B:SER1061 4.1 42.6 1.0 CB B:ALA1062 4.1 42.3 1.0 N B:GLY1063 4.2 43.5 1.0 O B:HOH2102 4.3 51.0 1.0 CD B:ARG1066 4.3 54.7 1.0 CA B:ALA1062 4.4 42.5 1.0 N B:VAL1064 4.4 42.3 1.0 CG B:ASP1028 4.4 66.7 1.0 C B:GLY1065 4.6 47.0 1.0 CB B:SER1061 4.6 44.3 1.0 OD2 B:ASP1028 4.7 66.2 1.0 C B:SER1061 4.7 42.0 1.0 CA B:SER1061 4.7 42.8 1.0 C B:ALA1062 4.7 44.1 1.0 CG2 B:VAL1064 4.8 37.6 1.0 C B:VAL1064 4.8 43.4 1.0 CD B:GLN1104 4.9 52.3 1.0 CZ B:ARG1066 4.9 58.7 1.0 CA B:CYS1060 5.0 42.8 1.0 CB B:ARG1066 5.0 46.2 1.0 C B:CYS1060 5.0 42.9 1.0

S.Sheriff, B.R.Beno, W.Zhai, W.A.Kostich, P.A.Mcdonnell, K.Kish, V.Goldfarb, M.Gao, S.E.Kiefer, J.Yanchunas, Y.Huang, S.Shi, S.Zhu, C.Dzierba, J.Bronson, J.E.Macor, K.K.Appiah, R.S.Westphal, J.O'connell, S.W.Gerritz. Small Molecule Receptor Protein Tyrosine Phosphatase [Gamma](Rptp[Gamma]) Ligands That Inhibit Phosphatase Activity Via Perturbation of the Tryptophan-Proline-Aspartate (Wpd) Loop J.Med.Chem. V. 54 6548 2011.
ISSN: ISSN 0022-2623
PubMed: 21882820
DOI: 10.1021/JM2003766