Receptor
PDB id Resolution Class Description Source Keywords
4IJ6 1.8 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF A NOVEL-TYPE PHOSPHOSERINE PHOSPHATASE (H9A) FROM HYDROGENOBACTER THERMOPHILUS TK-6 IN COMPL -PHOSPHOSERINE HYDROGENOBACTER THERMOPHILUS PHOSPHATASE HYDROLASE
Ref.: STRUCTURAL UNITS IMPORTANT FOR ACTIVITY OF A NOVEL-PHOSPHOSERINE PHOSPHATASE FROM HYDROGENOBACTER THER TK-6 REVEALED BY CRYSTAL STRUCTURE ANALYSIS J.BIOL.CHEM. V. 288 11448 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SEP B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
185.072 C3 H8 N O6 P C([C@...
EDO B:306;
B:304;
A:304;
B:303;
B:305;
A:303;
B:307;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IJ6 1.8 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF A NOVEL-TYPE PHOSPHOSERINE PHOSPHATASE (H9A) FROM HYDROGENOBACTER THERMOPHILUS TK-6 IN COMPL -PHOSPHOSERINE HYDROGENOBACTER THERMOPHILUS PHOSPHATASE HYDROLASE
Ref.: STRUCTURAL UNITS IMPORTANT FOR ACTIVITY OF A NOVEL-PHOSPHOSERINE PHOSPHATASE FROM HYDROGENOBACTER THER TK-6 REVEALED BY CRYSTAL STRUCTURE ANALYSIS J.BIOL.CHEM. V. 288 11448 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IJ6 - SEP C3 H8 N O6 P C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IJ6 - SEP C3 H8 N O6 P C([C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IJ6 - SEP C3 H8 N O6 P C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SEP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP 1 1
2 3PG 0.515152 0.74359
3 4TP 0.513514 0.833333
4 GSE 0.512195 0.833333
5 DEZ 0.459459 0.707317
6 DG2 0.459459 0.675
7 DER 0.459459 0.707317
8 RGP 0.45 0.871795
9 PA5 0.425 0.707317
10 R10 0.425 0.707317
11 PGA 0.40625 0.710526
12 OSE 0.405405 0.733333
13 LG6 0.404762 0.707317
14 6PG 0.404762 0.707317
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IJ6; Ligand: SEP; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 4ij6.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EYK 5U5 0.03549 0.40466 1.89573
2 4OKZ 3E9 0.03508 0.40006 2.36967
3 1NT4 G1P 0.00854 0.40663 2.8436
4 5TWJ SAM 0.03156 0.40103 3.08642
5 3M6P BB2 0.02252 0.40364 3.10881
6 3K4Q IHS 0.007376 0.41768 3.31754
7 3H4L ANP 0.02165 0.4064 3.31754
8 5IH9 6BF 0.02473 0.42539 3.58209
9 4PIV NDP 0.02895 0.41001 3.79147
10 2AK3 AMP 0.008867 0.40275 4.2654
11 3D3W NAP 0.04819 0.40264 4.2654
12 1BXG NAD 0.03571 0.40315 4.73934
13 5CDH TLA 0.00265 0.43156 5.21327
14 4YSX FAD 0.02176 0.43126 5.21327
15 5MES 7LT 0.01701 0.40251 5.21327
16 3Q9T FAY 0.01579 0.43497 5.6872
17 3AKK ADP 0.01198 0.41787 6.16114
18 2Q7D ANP 0.03189 0.40638 6.16114
19 4K81 GTP 0.04744 0.40055 6.16114
20 3AHQ FAD 0.01251 0.42412 6.63507
21 1N07 FMN 0.0253 0.42235 6.74847
22 1N07 ADP 0.01998 0.41154 6.74847
23 5LJ0 6XX 0.03476 0.40422 6.92308
24 4AZW SAM 0.01557 0.41551 8.53081
25 4ADC PLP 0.01494 0.42093 9.00474
26 3PNL ADP 0.02125 0.40904 9.00474
27 2F5X ASP 0.004987 0.40105 9.29487
28 3F5O UOC COA 0.02847 0.4161 9.45946
29 5KF6 FAD 0.03757 0.41024 9.47867
30 5KF6 TFB 0.03757 0.41024 9.47867
31 3R5J ACE ALA ASP VAL ALA ASA 0.009944 0.42652 9.82143
32 1N62 FAD 0.04854 0.40428 9.95261
33 4LH7 1X8 0.01046 0.40149 9.95261
34 5ITZ GTP 0.02857 0.40987 10.2362
35 2X8S AHR AHR AHR 0.01073 0.40375 10.9005
36 1LQA NDP 0.03672 0.40972 11.3744
37 1V8B NAD 0.04595 0.40139 11.3744
38 4MO2 FDA 0.04356 0.41008 12.3223
39 4WZ8 3W7 0.0202 0.43353 13.2701
40 5EYP GTP 0.02761 0.41101 15.3846
41 5EYP GDP 0.02999 0.40487 15.3846
42 2HHJ 3PG 0.0000000182 0.56069 17.5355
43 2HHJ DG2 0.00000003087 0.55346 17.5355
44 4JOB TLA 0.005116 0.40665 18.4834
45 5XHA FRU FRU 0.0371 0.40857 20.8531
46 3OI7 OI7 0.00006219 0.53075 25.5924
47 3LL4 2FP 0.00003753 0.53664 26.0664
48 3FDZ DG2 0.000000002578 0.75856 29.8578
49 3FDZ 3PG 0.0000009606 0.61056 29.8578
50 3GP3 SEP 0.00000004505 0.59736 29.8578
51 2BIF F6P 0.00007347 0.52236 41.2322
52 1TIP F6P 0.00000003574 0.71776 42.4084
53 5HR5 F6P 0.000004003 0.59175 44.5498
54 1BQ4 BHC 0.0002197 0.40938 46.4455
Pocket No.: 2; Query (leader) PDB : 4IJ6; Ligand: SEP; 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: 4ij6.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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