Receptor
PDB id Resolution Class Description Source Keywords
4WOH 1.34 Å EC: 3.1.3.16 STRUCTURE OF OF HUMAN DUAL-SPECIFICITY PHOSPHATASE 22 (E24A/K28A/K30A/C88S) COMPLEXED WITH 4-NITROPHENOLPHOSPHATE HOMO SAPIENS DUAL SPECIFICITY PHOSPHATASE JSP-1 PNPP HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF HUMAN DUAL-SPECIFICITY PHOSP COMPLEXED WITH A PHOSPHOTYROSINE-LIKE SUBSTRATE. ACTA CRYSTALLOGR.,SECT.F V. 71 199 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:202;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
EDO A:203;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
4NP A:201;
Valid;
none;
submit data
219.089 C6 H6 N O6 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WOH 1.34 Å EC: 3.1.3.16 STRUCTURE OF OF HUMAN DUAL-SPECIFICITY PHOSPHATASE 22 (E24A/K28A/K30A/C88S) COMPLEXED WITH 4-NITROPHENOLPHOSPHATE HOMO SAPIENS DUAL SPECIFICITY PHOSPHATASE JSP-1 PNPP HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF HUMAN DUAL-SPECIFICITY PHOSP COMPLEXED WITH A PHOSPHOTYROSINE-LIKE SUBSTRATE. ACTA CRYSTALLOGR.,SECT.F V. 71 199 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4WOH - 4NP C6 H6 N O6 P c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4WOH - 4NP C6 H6 N O6 P c1cc(ccc1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4WOH - 4NP C6 H6 N O6 P c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4NP 1 1
2 B4N 0.714286 0.866667
3 PNP 0.694444 0.906977
4 GWM 0.527778 0.619048
5 NCH 0.520833 0.629032
6 4NS 0.487179 0.76
7 BPM 0.461538 0.613636
8 NPE 0.45283 0.716981
9 HPS 0.432432 0.634146
10 PGG 0.423729 0.625
11 NPO 0.416667 0.756098
12 PNE 0.403226 0.655738
13 PDE 0.403226 0.655738
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WOH; Ligand: 4NP; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 4woh.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1D1Q 4NP 0.000000228 0.55115 None
2 4HEQ FMN 0.005015 0.41959 None
3 3C1O NAP 0.0345 0.40377 None
4 2WA2 SAM 0.019 0.40049 None
5 4J51 N75 0.0002665 0.48378 2.40964
6 1U26 IHS 0.000003009 0.42883 2.40964
7 4ORM FMN 0.03082 0.42236 3.01205
8 4ORM 2V6 0.03082 0.42236 3.01205
9 4ORM ORO 0.03082 0.42236 3.01205
10 4PFO ADP 0.01696 0.41255 3.01205
11 1NU4 MLA 0.0005797 0.4374 3.09278
12 1CZR FMN 0.004919 0.423 3.61446
13 3P9Y N7P THR SEP PRO SER TYR SET 0.000001232 0.41855 3.61446
14 1DFO FFO 0.02112 0.40479 3.61446
15 1AG9 FMN 0.01064 0.40356 3.61446
16 5IXJ THR 0.01639 0.41734 4.21687
17 3R96 ACO 0.04501 0.40918 4.21687
18 3R96 AMP 0.04501 0.40918 4.21687
19 1KOJ PAN 0.01983 0.40554 5.42169
20 5FPN KYD 0.0117 0.40503 5.42169
21 3HGM ATP 0.04632 0.40107 5.44218
22 3A16 PXO 0.007387 0.40905 6.0241
23 2H04 4UN 0.000004583 0.40618 6.0241
24 1QZR CDX 0.02697 0.45435 6.45933
25 1QZR ANP 0.008566 0.45435 6.45933
26 4XW2 SIM 0.0007847 0.44867 6.62651
27 4USQ FAD 0.02531 0.4375 6.62651
28 2PWY SAH 0.01585 0.42803 6.62651
29 1F76 FMN 0.009579 0.42482 6.62651
30 1P0H COA 0.03893 0.41274 6.62651
31 1P0H ACO 0.03973 0.41274 6.62651
32 3F6R FMN 0.008788 0.40183 6.75676
33 3MHP FAD 0.01597 0.42477 7.22892
34 1CJW COT 0.01512 0.4079 7.22892
35 2EFX NFA 0.01611 0.40328 7.22892
36 4LRZ ADP 0.01978 0.40284 7.22892
37 3NTD FAD 0.008655 0.45086 7.83133
38 3O5X JZG 0.000007439 0.4273 8.43373
39 3LN9 FLC 0.002835 0.40647 10.8434
40 2OGA PGU 0.009889 0.4223 11.4458
41 1PA9 CSN 0.000003117 0.42835 12.0482
42 3V0H I3P 0.0000003574 0.50842 12.6506
43 2CJZ PTR 0.0000002922 0.56786 13.253
44 5KQG 6VX 0.000001925 0.45471 13.253
45 1RE8 BD2 0.04145 0.40582 13.253
46 1JDC GLC GLC GLC GLC 0.0004966 0.49613 15.6627
47 5H5J FAD 0.02093 0.41539 16.8675
48 2BHW LUX 0.03733 0.4015 17.4699
49 4KYQ FLC 0.0000008685 0.42353 23.494
50 3Q9T FAY 0.02184 0.43656 27.1084
51 3RGQ 5P5 0.0000000004835 0.63017 29.4872
52 1ZSQ PIB 0.0000005495 0.66039 37.3494
53 1OHE ACE ALA SEP PRO 0.0000004875 0.50352 40.9639
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