Receptor
PDB id Resolution Class Description Source Keywords
2oz5 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PROTEIN TYRO PHOSPHATASE PTPB IN COMPLEX WITH THE SPECIFIC INHIBITOR OMT MYCOBACTERIUM TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE IN COMPLEX WITH SMALL MOLECULE INHIBITOR STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSTBSGC UNKNOWN FUNCTION
Ref.: STRUCTURAL BASIS FOR SELECTIVE INHIBITION OF MYCOBA TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE PTPB. STRUCTURE V. 15 499 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7XY A:277;
A:278;
B:277;
B:278;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 440 nM
583.118 C29 H27 Cl N2 O5 S2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OZ5 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PROTEIN TYRO PHOSPHATASE PTPB IN COMPLEX WITH THE SPECIFIC INHIBITOR OMT MYCOBACTERIUM TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE IN COMPLEX WITH SMALL MOLECULE INHIBITOR STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSTBSGC UNKNOWN FUNCTION
Ref.: STRUCTURAL BASIS FOR SELECTIVE INHIBITION OF MYCOBA TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE PTPB. STRUCTURE V. 15 499 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2OZ5 ic50 = 440 nM 7XY C29 H27 Cl N2 O5 S2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2OZ5 ic50 = 440 nM 7XY C29 H27 Cl N2 O5 S2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 2OZ5 ic50 = 440 nM 7XY C29 H27 Cl N2 O5 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7XY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7XY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 2oz5.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CD6 IFM BMA 0.03799 0.40017 0.675676
2 3P9Y N7P THR SEP PRO SER TYR SET 0.007898 0.41129 1.51515
3 4KYQ FLC 0.01101 0.40473 2.88462
4 1D1Q 4NP 0.001481 0.48173 3.10559
5 1OS7 AKG 0.008327 0.40058 3.18021
6 1OS7 TAU 0.008327 0.40058 3.18021
7 3UDG TMP 0.02329 0.4154 3.37838
8 1RYO OXL 0.02278 0.41948 4.05405
9 4X1B MLI 0.02323 0.41897 4.05405
10 2V54 TYD 0.01506 0.40181 4.41176
11 5L8N 6RQ 0.02544 0.40857 4.6875
12 1S20 TLA 0.01308 0.40784 5
13 3U6W KIV 0.04179 0.40048 5.74324
14 3A8H TAY 0.02392 0.41718 6.28019
15 3QDT A2G GAL 0.01278 0.41555 6.29371
16 3QDY A2G GAL 0.02034 0.41401 6.29371
17 5LZH 7BO 0.02017 0.41048 6.79612
18 1PA9 CSN 0.0002907 0.4866 7.39437
19 2IMG MLT 0.0001256 0.54627 7.94702
20 2XIG CIT 0.0161 0.42589 10.6667
21 3F81 STT 0.00001304 0.60013 10.929
22 2X2T GAL NGA 0.003398 0.46861 11.1111
23 3RGQ 5P5 0.0004113 0.50836 12.1795
24 5KQG 6VX 0.003932 0.44191 12.3596
25 4GK8 GK8 0.02102 0.40187 13.0282
26 3O5X JZG 0.001609 0.45615 13.4058
27 4LFL TG6 0.02353 0.40313 13.5802
28 4ZWP M44 0.02281 0.41191 15.8784
Pocket No.: 2; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2oz5.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found: 9
This union binding pocket(no: 3) in the query (biounit: 2oz5.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O4Z N2O 0.005718 0.43953 None
2 4F4S EFO 0.03075 0.40505 None
3 1A0T SUC 0.0117 0.42507 1.68919
4 4LH7 NMN 0.0207 0.41563 2.02703
5 2VDY HCY 0.02491 0.41091 3.37838
6 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.031 0.41158 4.72973
7 4TO8 FLC 0.02225 0.41668 5.47945
8 1P9B HDA 0.04257 0.40006 5.74324
9 3RV5 DXC 0.009487 0.40657 7.86517
Pocket No.: 4; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2oz5.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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