Receptor
PDB id Resolution Class Description Source Keywords
4MUY 1.8 Å EC: 1.17.1.2 ISPH IN COMPLEX WITH PYRIDIN-4-YLMETHYL DIPHOSPHATE ESCHERICHIA COLI IRON-SULFUR PROTEIN REDUCTASE PYRIDIN-4-YLMETHYL DIPHOSPHACYTOSOL OXIDOREDUCTASE
Ref.: INSIGHTS INTO THE BINDING OF PYRIDINES TO THE IRON-ENZYME ISPH. J.AM.CHEM.SOC. V. 136 7926 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F3S B:401;
A:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
295.795 Fe3 S4 S1[Fe...
2E5 A:402;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
269.086 C6 H9 N O7 P2 c1cnc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H4D 1.35 Å EC: 1.17.1.2 ISPH IN COMPLEX WITH (E)-4-AMINO-3-METHYLBUT-2-ENYL DIPHOSPH ESCHERICHIA COLI IRON-SULFUR PROTEIN REDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASINHIBITOR COMPLEX
Ref.: STRUCTURES OF FLUORO, AMINO, AND THIOL INHIBITORS B THE [FE(4) S(4) ] PROTEIN ISPH. ANGEW.CHEM.INT.ED.ENGL. V. 52 2118 2013
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EB3 - 0O3 C5 H12 O8 P2 C=C(CCOP(=....
2 3SZO - H6P C5 H12 O8 P2 C/C(=CCO[P....
3 4H4E ic50 = 0.21 uM 10G C5 H12 O7 P2 S C/C(=CCOP(....
4 3UWM - 0K2 C4 H10 O8 P2 C(CC=O)COP....
5 4MUY - 2E5 C6 H9 N O7 P2 c1cnccc1CO....
6 4H4C - 10D C5 H11 F O7 P2 C/C(=CCOP(....
7 3SZU - H6P C5 H12 O8 P2 C/C(=CCO[P....
8 3UV7 - 0CN C4 H8 O7 P2 C=C=CCOP(=....
9 3SZL - H6P C5 H12 O8 P2 C/C(=CCO[P....
10 3URK - 0CG C3 H6 O7 P2 C#CCOP(=O)....
11 3UV6 - 0CH C4 H12 O8 P2 C(CCOP(=O)....
12 4MUX - 2E4 C6 H9 N O7 P2 c1cc(cnc1)....
13 3UV3 - 0CM C4 H8 O7 P2 CC#CCOP(=O....
14 3T0G - H6P C5 H12 O8 P2 C/C(=CCO[P....
15 3UTC - 0JX C4 H10 O8 P2 C(COP(=O)(....
16 4MV5 - 2E7 C6 H8 Cl N O7 P2 c1cc(ncc1C....
17 3UTD - 0CJ C5 H12 O8 P2 CC(=O)CCCO....
18 3T0F - H6P C5 H12 O8 P2 C/C(=CCO[P....
19 4H4D ic50 = 0.15 uM 10E C5 H13 N O7 P2 C/C(=CCOP(....
20 4MV0 - 2E6 C6 H9 N O7 P2 c1ccnc(c1)....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EB3 - 0O3 C5 H12 O8 P2 C=C(CCOP(=....
2 3SZO - H6P C5 H12 O8 P2 C/C(=CCO[P....
3 4H4E ic50 = 0.21 uM 10G C5 H12 O7 P2 S C/C(=CCOP(....
4 3UWM - 0K2 C4 H10 O8 P2 C(CC=O)COP....
5 4MUY - 2E5 C6 H9 N O7 P2 c1cnccc1CO....
6 4H4C - 10D C5 H11 F O7 P2 C/C(=CCOP(....
7 3SZU - H6P C5 H12 O8 P2 C/C(=CCO[P....
8 3UV7 - 0CN C4 H8 O7 P2 C=C=CCOP(=....
9 3SZL - H6P C5 H12 O8 P2 C/C(=CCO[P....
10 3URK - 0CG C3 H6 O7 P2 C#CCOP(=O)....
11 3UV6 - 0CH C4 H12 O8 P2 C(CCOP(=O)....
12 4MUX - 2E4 C6 H9 N O7 P2 c1cc(cnc1)....
13 3UV3 - 0CM C4 H8 O7 P2 CC#CCOP(=O....
14 3T0G - H6P C5 H12 O8 P2 C/C(=CCO[P....
15 3UTC - 0JX C4 H10 O8 P2 C(COP(=O)(....
16 4MV5 - 2E7 C6 H8 Cl N O7 P2 c1cc(ncc1C....
17 3UTD - 0CJ C5 H12 O8 P2 CC(=O)CCCO....
18 3T0F - H6P C5 H12 O8 P2 C/C(=CCO[P....
19 4H4D ic50 = 0.15 uM 10E C5 H13 N O7 P2 C/C(=CCOP(....
20 4MV0 - 2E6 C6 H9 N O7 P2 c1ccnc(c1)....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EB3 - 0O3 C5 H12 O8 P2 C=C(CCOP(=....
2 3SZO - H6P C5 H12 O8 P2 C/C(=CCO[P....
3 4H4E ic50 = 0.21 uM 10G C5 H12 O7 P2 S C/C(=CCOP(....
4 3UWM - 0K2 C4 H10 O8 P2 C(CC=O)COP....
5 4MUY - 2E5 C6 H9 N O7 P2 c1cnccc1CO....
6 4H4C - 10D C5 H11 F O7 P2 C/C(=CCOP(....
7 3SZU - H6P C5 H12 O8 P2 C/C(=CCO[P....
8 3UV7 - 0CN C4 H8 O7 P2 C=C=CCOP(=....
9 3SZL - H6P C5 H12 O8 P2 C/C(=CCO[P....
10 3URK - 0CG C3 H6 O7 P2 C#CCOP(=O)....
11 3UV6 - 0CH C4 H12 O8 P2 C(CCOP(=O)....
12 4MUX - 2E4 C6 H9 N O7 P2 c1cc(cnc1)....
13 3UV3 - 0CM C4 H8 O7 P2 CC#CCOP(=O....
14 3T0G - H6P C5 H12 O8 P2 C/C(=CCO[P....
15 3UTC - 0JX C4 H10 O8 P2 C(COP(=O)(....
16 4MV5 - 2E7 C6 H8 Cl N O7 P2 c1cc(ncc1C....
17 3UTD - 0CJ C5 H12 O8 P2 CC(=O)CCCO....
18 3T0F - H6P C5 H12 O8 P2 C/C(=CCO[P....
19 4H4D ic50 = 0.15 uM 10E C5 H13 N O7 P2 C/C(=CCOP(....
20 4MV0 - 2E6 C6 H9 N O7 P2 c1ccnc(c1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2E5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2E5 1 1
2 2E4 0.574468 0.972222
3 2E7 0.490196 0.833333
4 2E6 0.45098 0.921053
Similar Ligands (3D)
Ligand no: 1; Ligand: 2E5; Similar ligands found: 50
No: Ligand Similarity coefficient
1 DMA 0.9309
2 0CH 0.9264
3 10E 0.9249
4 10D 0.9243
5 H6P 0.9230
6 0O3 0.9218
7 IPE 0.9200
8 ING 0.9159
9 0JX 0.9144
10 10G 0.9129
11 JF5 0.9115
12 3CX 0.9110
13 CXA 0.9100
14 0CJ 0.9004
15 LHY 0.8986
16 BZS 0.8970
17 N1Y 0.8895
18 0XR 0.8878
19 6FG 0.8869
20 DST 0.8863
21 MYT 0.8860
22 IPR 0.8850
23 KPV 0.8849
24 F63 0.8834
25 531 0.8823
26 ALA PHE 0.8820
27 CPM 0.8813
28 SB7 0.8810
29 0K2 0.8807
30 PHE ALA 0.8794
31 Q86 0.8781
32 RGP 0.8775
33 GLY PHE 0.8772
34 DED 0.8771
35 6PG 0.8743
36 ACE PHE 0.8728
37 INF 0.8725
38 HSA 0.8698
39 IM4 0.8678
40 ISY 0.8675
41 G88 0.8674
42 6NJ 0.8671
43 PTB 0.8648
44 L12 0.8627
45 536 0.8616
46 0A9 0.8616
47 HS7 0.8582
48 KYN 0.8574
49 IC9 0.8574
50 0OO 0.8558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H4D; Ligand: 10E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4h4d.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4H4D; Ligand: 10E; 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: 4h4d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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