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Receptor
PDB id Resolution Class Description Source Keywords
3IT1 1.69 Å EC: 3.1.3.2 CRYSTAL STRUCTURE FRANCISELLA TULARENSIS HISTIDINE ACID PHOS COMPLEXED WITH L(+)-TARTRATE FRANCISELLA TULARENSIS SUBSP. HOLARCTIORGANISM_TAXID: 376619 HISTIDINE ACID PHOSPHATASE HAP HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE HISTIDINE ACID PHOSPHATAS FRANCISELLA TULARENSIS PROVIDE INSIGHT INTO SUBSTRA RECOGNITION. J.MOL.BIOL. V. 394 893 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:343;
B:343;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
PG0 A:501;
A:502;
B:501;
B:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
120.147 C5 H12 O3 COCCO...
TLA A:402;
B:402;
Valid;
Valid;
none;
none;
Ki = 0.2 mM
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IT1 1.69 Å EC: 3.1.3.2 CRYSTAL STRUCTURE FRANCISELLA TULARENSIS HISTIDINE ACID PHOS COMPLEXED WITH L(+)-TARTRATE FRANCISELLA TULARENSIS SUBSP. HOLARCTIORGANISM_TAXID: 376619 HISTIDINE ACID PHOSPHATASE HAP HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE HISTIDINE ACID PHOSPHATAS FRANCISELLA TULARENSIS PROVIDE INSIGHT INTO SUBSTRA RECOGNITION. J.MOL.BIOL. V. 394 893 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3IT1 Ki = 0.2 mM TLA C4 H6 O6 [C@@H]([C@....
2 3IT3 - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3IT1 Ki = 0.2 mM TLA C4 H6 O6 [C@@H]([C@....
2 3IT3 - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5CDH Ki = 4.3 uM TLA C4 H6 O6 [C@@H]([C@....
2 3IT1 Ki = 0.2 mM TLA C4 H6 O6 [C@@H]([C@....
3 3IT3 - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IT1; Ligand: TLA; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 3it1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5JAX 6J7 None
2 3OI7 OI7 1.71233
3 1MS9 LAT 1.75439
4 1QPR PPC 1.76056
5 4IDC 1XX 1.80723
6 4IDC NDP 1.80723
7 2H3H BGC 2.23642
8 5DOZ NDP 2.36686
9 1J39 UPG 2.5641
10 5DFM MAL 2.63158
11 4JKV 1KS 2.63158
12 3ABI NAD 2.92398
13 1WUR 8DG 3.18182
14 5KL0 G16 3.21637
15 1N4Q MGM 3.80117
16 4NVQ SAH 3.85965
17 4NVQ 2OD 3.85965
18 4EXS X8Z 4.04412
19 1BXK NAD 4.09357
20 5TUZ 7L6 4.21456
21 5TUZ SAM 4.21456
22 4WN5 MVC 4.34783
23 5ZGI SIN 4.54545
24 2CN3 GLC BGC BGC XYS BGC XYS XYS GAL 4.97076
25 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5
26 4KU7 PCG 5.22876
27 3OCP CMP 5.7554
28 3QP8 HL0 6.52174
29 1TIP F6P 7.32984
30 5IXK 6EW 7.89474
31 3TL1 JRO 8.1761
32 6C7D EOJ 8.77193
33 2HHJ DG2 9.73783
34 2HHJ 3PG 9.73783
35 4OFG PCG 10.4167
36 2GN4 UD1 10.5263
37 4FDU IHS 11.4035
38 1W2D 4IP 12.0755
39 1W2D ADP 12.0755
40 3ICS COA 12.2807
41 4ARU TLA 13.7427
42 3K4Q IHS 14.0351
43 1YIQ PQQ 14.6199
44 1A8R GTP 16.7421
45 1NT4 G1P 18.1287
46 3FDZ DG2 20.6226
Pocket No.: 2; Query (leader) PDB : 3IT1; Ligand: TLA; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3it1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1RPN NDP 1.79104
2 4XBA GMP 2
3 5MW8 ATP 2.04678
4 4JBI NDP 2.04678
5 2VQD AP2 3.21637
6 5G09 6DF 5.55556
7 4AZ3 S35 16.129
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