Receptor
PDB id Resolution Class Description Source Keywords
3UV3 1.6 Å EC: 1.17.1.2 EC_ISPH IN COMPLEX WITH BUT-2-YNYL DIPHOSPHATE (1086) ESCHERICHIA COLI IRON-SULFUR PROTEIN ISPH LYTB ISOPRENOID BIOSYNTHESIS NOMEVALONATE PATHWAY OXIDOREDUCTASE
Ref.: DISCOVERY OF ACETYLENE HYDRATASE ACTIVITY OF THE IRON-SULPHUR PROTEIN ISPH. NAT COMMUN V. 3 1042 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0CM A:318;
B:318;
 Valid;
Valid;
 none;
none;
 submit data
230.05 C4 H8 O7 P2 CC#CC...
SF4 A:317;
B:317;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
351.64 Fe4 S4 [S]12...
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: 0CM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 0CM 1 1
2 0CG 0.527778 0.933333
3 P22 0.457143 0.870968
4 P23 0.421053 0.771429
5 IPR 0.414634 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: 0CM; Similar ligands found: 22
No: Ligand Similarity coefficient
1 0CN 0.9887
2 0CH 0.9361
3 IPE 0.9331
4 DMA 0.9286
5 DST 0.9075
6 HPO 0.9039
7 0O3 0.9038
8 ISY 0.9014
9 H6P 0.9001
10 10G 0.8978
11 10E 0.8977
12 5RP 0.8891
13 10D 0.8886
14 M3C 0.8807
15 PUW 0.8801
16 NBB 0.8785
17 DED 0.8739
18 43W 0.8731
19 FM4 0.8684
20 0M9 0.8674
21 BGT 0.8663
22 PMV 0.8565
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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