Receptor
PDB id Resolution Class Description Source Keywords
4IRX 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF CAULOBACTER MYO-INOSITOL BINDING PROTEI MYO-INOSITOL CAULOBACTER CRESCENTUS ABC TRANSPORTER PERIPLASMIC BINDING PROTEIN NUTRIENT UPTAKINOSITOL SELENOMETHIONINE TRANSPORT PROTEIN
Ref.: MYO-INOSITOL AND D-RIBOSE LIGAND DISCRIMINATION IN PERIPLASMIC BINDING PROTEIN. J.BACTERIOL. V. 195 2379 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
INS A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 0.76 uM
180.156 C6 H12 O6 C1(C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IRX 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF CAULOBACTER MYO-INOSITOL BINDING PROTEI MYO-INOSITOL CAULOBACTER CRESCENTUS ABC TRANSPORTER PERIPLASMIC BINDING PROTEIN NUTRIENT UPTAKINOSITOL SELENOMETHIONINE TRANSPORT PROTEIN
Ref.: MYO-INOSITOL AND D-RIBOSE LIGAND DISCRIMINATION IN PERIPLASMIC BINDING PROTEIN. J.BACTERIOL. V. 195 2379 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4IRX Kd = 0.76 uM INS C6 H12 O6 C1(C(C(C(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4IRX Kd = 0.76 uM INS C6 H12 O6 C1(C(C(C(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4IRX Kd = 0.76 uM INS C6 H12 O6 C1(C(C(C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: INS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 INS 1 1
2 YTB 0.416667 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IRX; Ligand: INS; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 4irx.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SRV S19 0.009558 0.40889 1.08303
2 2YFT DQR 0.01405 0.40088 2.02703
3 3UPY FOM 0.006312 0.40335 2.36486
4 1GQ2 OXL 0.005457 0.42298 2.7027
5 3DNT ATP 0.01209 0.41463 2.7027
6 1EU1 GLC 0.01451 0.41195 2.7027
7 4CQB MLI 0.01182 0.40726 2.7027
8 5AWM ANP 0.007585 0.40683 2.7027
9 5D6T NGA 0.0003506 0.44302 2.94118
10 2WCU FUC 0.01744 0.40256 4.02685
11 5BX3 NOJ 0.009014 0.40797 4.05405
12 1ZOA 140 0.01638 0.42194 4.39189
13 1FUI FOC 0.01039 0.40942 4.39189
14 1B4N GUA 0.009646 0.40767 4.72973
15 3KP6 SAL 0.01097 0.40984 5.29801
16 2QTZ NAP 0.02373 0.4136 5.40541
17 1OF8 G3P 0.01226 0.40161 5.40541
18 1OF8 PEP 0.008799 0.4003 5.40541
19 3DLS ADP 0.005992 0.41639 5.74324
20 1JX6 AI2 0.01142 0.40835 6.08108
21 3UNG ADP 0.01371 0.40634 6.08108
22 2B4B B33 0.01574 0.4047 6.43275
23 3S0E EOL 0.0107 0.40444 10.084
24 4K7O EKZ 0.0107 0.40969 10.119
25 5K8P 6R8 0.0106 0.40437 10.8108
26 5F7V GLC GLC GLC GLC 0.01866 0.40215 11.4865
27 4NG2 OHN 0.01569 0.41051 11.5044
28 2P9H IPT 0.0001026 0.494 17.1004
29 3EJW PAV 0.01024 0.40508 26.0317
30 9ABP GAL 0.0007913 0.45802 29.3919
31 9ABP GLA 0.0007913 0.45802 29.3919
32 2NZU BG6 0.0003734 0.45372 29.6429
33 5XSS XYP 0.00001367 0.5175 29.7297
34 3O75 F1X 0.00003164 0.4957 32.7206
35 2GBP BGC 0.000001606 0.53311 34.7973
36 3MA0 XYP 0.0001056 0.50756 40.2027
37 1RPJ ALL 0.00004063 0.52797 43.75
38 2IOY RIP 0.00000001332 0.6013 48.0565
Pocket No.: 2; Query (leader) PDB : 4IRX; Ligand: INS; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4irx.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.00793 0.40918 None
2 5TV6 PML 0.01594 0.40022 2.08333
3 4X7Q 3YR 0.001723 0.40927 2.36486
4 5EXK 5AD 0.01155 0.40716 7.77027
5 2UXR ICT 0.01171 0.40684 10.8108
6 2F5Z FAD 0.04617 0.40561 15.625
7 1TJY PAV 0.01567 0.40058 26.0135
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