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Receptor
PDB id Resolution Class Description Source Keywords
4J6O 1.6 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF THE PHOSPHATASE DOMAIN OF C. THERMOCELL (BACTERIAL) PNKP CLOSTRIDIUM THERMOCELLUM ALPHA/BETA FOLD CALCINEURIN-LIKE PHOSPHATASE METALLOENZYMHYDROLASE
Ref.: STRUCTURE AND MECHANISM OF THE 2',3' PHOSPHATASE CO OF THE BACTERIAL PNKP-HEN1 RNA REPAIR SYSTEM. NUCLEIC ACIDS RES. V. 41 5864 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:509;
A:501;
B:502;
Valid;
Invalid;
Valid;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
GOL B:508;
B:507;
B:505;
B:504;
A:507;
B:506;
A:506;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PG4 B:503;
A:504;
A:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PGE A:502;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
MN A:508;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4J6O 1.6 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF THE PHOSPHATASE DOMAIN OF C. THERMOCELL (BACTERIAL) PNKP CLOSTRIDIUM THERMOCELLUM ALPHA/BETA FOLD CALCINEURIN-LIKE PHOSPHATASE METALLOENZYMHYDROLASE
Ref.: STRUCTURE AND MECHANISM OF THE 2',3' PHOSPHATASE CO OF THE BACTERIAL PNKP-HEN1 RNA REPAIR SYSTEM. NUCLEIC ACIDS RES. V. 41 5864 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4J6O - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4J6O - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4J6O - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4J6O; Ligand: CIT; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 4j6o.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5LVP ATP 1.51515
2 3V91 UPG 1.71821
3 5FCB AMP 1.89394
4 5UWA 8ND 1.97044
5 1R37 NAD 2.27273
6 3RO7 TDR 2.65152
7 5VEO AMP 2.65152
8 4COL DTP 3.0303
9 4PEG 5GP 3.40909
10 2BLN FON 3.40909
11 2BLN U5P 3.40909
12 3KJS NAP 3.40909
13 5W4W 9WG 3.40909
14 3RLF ANP 3.78788
15 2ZQO NGA 3.84615
16 1R6D NAD 4.16667
17 5FI3 NAP 4.16667
18 1II7 DA 4.54545
19 2GSU AMP 4.54545
20 1EI6 PPF 4.92424
21 5EGH PC 4.92424
22 2O3Z AI7 4.92424
23 3VZ3 SSN 5.30303
24 2WSB NAD 5.51181
25 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 6.06061
26 3FVQ ATP 6.43939
27 5IUW IAC 7.19697
28 2YC5 6BC 7.45614
29 5KAS PC 7.57576
30 5NC9 8SZ 7.69231
31 2D24 XYS XYS 8.33333
32 5IDB BMA 8.4507
33 5IDB MAN 8.4507
34 5C4L 4XR 8.71212
35 2R2N KYN 8.71212
36 4H2F ADN 9.09091
37 5N1P 8GK 9.2233
38 5YBN AKG 9.84848
39 2ZO9 MLI 10.2273
40 3IB8 AMP 11.7424
41 4XV1 904 12.1212
42 1KNM LAT 12.3077
43 6F30 UD1 12.5
44 5HS2 CTP 12.5
45 4KZV TRE 12.6866
46 4DHL 0K7 13.6364
47 1I52 CTP 13.9831
48 5IHE D5M 17.803
49 5I85 PC 20.4545
50 3RL3 5GP 24.2424
Pocket No.: 2; Query (leader) PDB : 4J6O; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4j6o.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4J6O; Ligand: CIT; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4j6o.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3M89 GSP 2.27273
2 3ROE THM 2.65152
3 6GBX S77 2.65152
4 1R87 XYP XYP XYP 3.78788
5 3OGN 3OG 4.03226
6 3CQO FUC 5.68182
7 1L2T ATP 8.08511
8 2BTO GTP 12.963
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