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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 209 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 175 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 149 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 with APoc: 128
This union binding pocket(no: 1) in the query (biounit: 4irx.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3KO0 TFP None
2 5VX9 FUC GAL NAG GAL BGC None
3 3WHB DCC None
4 3SRV S19 1.08303
5 3M2W L8I 1.35135
6 4NW6 2NS 1.68919
7 4N70 2HX 1.68919
8 3CY2 MB9 1.68919
9 4OTH DRN 1.68919
10 6CUZ FEV 2.02703
11 4WB6 ATP 2.02703
12 4WB7 ATP 2.02703
13 2GU8 796 2.02703
14 5ECP ATP 2.02703
15 2YFT DQR 2.02703
16 4IVN BMX 2.15827
17 3UPY FOM 2.36486
18 3H8V ATP 2.39726
19 5TO8 7FM 2.48227
20 2ITM XUL 2.68595
21 1GQ2 OXL 2.7027
22 3DNT ATP 2.7027
23 1EU1 GLC 2.7027
24 5M67 NAD 2.7027
25 2PVN P63 2.7027
26 4CQB MLI 2.7027
27 5J32 IPM 2.7027
28 5AWM ANP 2.7027
29 5VCV 1N1 2.7027
30 1A05 IPM 2.7027
31 4Y0X ADP 2.7027
32 4WNP 3RJ 2.78746
33 5D6T NGA 2.94118
34 5UZ8 GSH 3.04054
35 3MVH WFE 3.04054
36 6C8T EQJ 3.04054
37 2WU6 DKI 3.04054
38 4XXH T6P 3.13725
39 2YPO PHE 3.37838
40 3QVP FAD 3.37838
41 4LY9 1YY 3.37838
42 4LY9 S6P 3.37838
43 5X20 AOT 3.37838
44 4CCK OGA 3.37838
45 4I94 ANP 3.37838
46 5X9D 80F 3.71622
47 6B2W AG2 3.71622
48 6FBA D48 3.71622
49 1IOW ADP 3.71622
50 2WCU FUC 4.02685
51 6AM8 PLT 4.05405
52 1XPK HMG 4.05405
53 1XPM HMG 4.05405
54 5BX3 NOJ 4.05405
55 4LZJ 22H 4.05405
56 3WGC PLG 4.05405
57 6FOF LAT 4.08163
58 3IDB ANP 4.34783
59 2A2C NG1 4.39189
60 2A2C ADP 4.39189
61 4JR7 GNP 4.39189
62 1ZOA 140 4.39189
63 1FUI FOC 4.39189
64 2CSN CKI 4.39189
65 5LI1 ANP 4.39189
66 1PDZ PGA 4.39189
67 6B5G CQY 4.72973
68 1B4N GUA 4.72973
69 6FKW PQQ 4.72973
70 4B7X NAP 4.72973
71 6CI9 F3V 5.01931
72 3B1Q NOS 5.06757
73 3KP6 SAL 5.29801
74 2QTZ NAP 5.40541
75 2R5T ANP 5.40541
76 1OF8 G3P 5.40541
77 1OF8 PEP 5.40541
78 3DLS ADP 5.74324
79 2HJ9 AI2 6.08108
80 4UX9 ANP 6.08108
81 1JX6 AI2 6.08108
82 4CYI ATP 6.08108
83 3UNG ADP 6.08108
84 6GUE FB8 6.34328
85 1RQJ RIS 6.41892
86 4RDZ MYR 6.41892
87 2B4B B33 6.43275
88 4QYS PLP SEP 6.75676
89 2ZRU FMN 6.75676
90 5XVG 8FX 6.82594
91 3RNM FAD 6.89655
92 2QCS ANP 7.56014
93 2Z6C FMN 7.75194
94 4ZW9 GLC 7.77027
95 4ZW9 BGC 7.77027
96 4B5W PYR 8.20312
97 5A89 FMN 8.33333
98 5A89 ADP 8.33333
99 4ZY1 4U5 8.44595
100 6FL8 ADP 8.44595
101 6FL8 TIY 8.44595
102 6BGC BGC 9.12162
103 5HQ0 LZ9 9.52381
104 4ZOH MCN 9.71223
105 3S0E EOL 10.084
106 4K7O EKZ 10.119
107 2J4D MHF 10.473
108 5K8P 6R8 10.8108
109 5F7V GLC GLC GLC GLC 11.4865
110 4NG2 OHN 11.5044
111 2X05 X05 13.5135
112 3FHI ANP 14.2857
113 2F5Z FAD 15.625
114 2P9H IPT 17.1004
115 1TJY PAV 26.0135
116 3EJW PAV 26.0317
117 5YSZ CBI 27.7027
118 9ABP GAL 29.3919
119 9ABP GLA 29.3919
120 2NZU BG6 29.6429
121 5XSS XYP 29.7297
122 5XSJ XYP 29.7297
123 3T95 PAV 30.0676
124 3O75 F1X 32.7206
125 2GBP BGC 34.7973
126 3MA0 XYP 40.2027
127 1RPJ ALL 43.75
128 2IOY RIP 48.0565
Pocket No.: 2; Query (leader) PDB : 4IRX; Ligand: INS; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 4irx.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5UR1 YY9 1.35135
2 2Z7R STU 2.02703
3 2JLD AG1 2.02703
4 5TV6 PML 2.08333
5 4X7Q 3YR 2.36486
6 5JE0 AZ8 2.83401
7 5JE0 SAH 2.83401
8 5WNL STU 3.04054
9 5OMY 9YE 3.58056
10 2JDR L20 6.08108
11 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 6.08108
12 4F9C 0SX 7.43243
13 5EXK 5AD 7.77027
14 2UXR ICT 10.8108
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