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 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 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: 13
This union binding pocket(no: 1) in the query (biounit: 3it1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OI7 OI7 0.001236 0.46063 1.71233
2 4IDC 1XX 0.04905 0.4029 1.80723
3 4IDC NDP 0.04905 0.4029 1.80723
4 4AFK FLC 0.002895 0.42656 2.92398
5 5TUZ SAM 0.03452 0.41747 4.21456
6 5TUZ 7L6 0.03452 0.41747 4.21456
7 3QP8 HL0 0.01608 0.40972 6.52174
8 4FDU IHS 0.000005182 0.51336 11.4035
9 4ARU TLA 0.000001399 0.53507 13.7427
10 3K4Q IHS 0.000005871 0.56985 14.0351
11 1YIQ PQQ 0.02643 0.40406 14.6199
12 1NT4 G1P 0.000001664 0.56935 18.1287
13 3FDZ DG2 0.0006187 0.47858 20.6226
Pocket No.: 2; Query (leader) PDB : 3IT1; Ligand: TLA; 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: 3it1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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