Receptor
PDB id Resolution Class Description Source Keywords
3T0F 1.9 Å EC: 1.17.1.2 ISPH:HMBPP (SUBSTRATE) STRUCTURE OF THE E126D MUTANT ESCHERICHIA COLI 3FE-4S IRON-SULFUR CLUSTER CONSERVED CYSTEINE IPP AND DMAPPRODUCTION FINAL STEP NON-MEVALONATE PATHWAY SUBSTRATE HMACTIVITY OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF MUTANT ISPH PROTEINS REVEAL A OF THE SUBSTRATE'S HYDROXYMETHYL GROUP DURING CATAL J.MOL.BIOL. V. 416 1 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F3S A:317;
B:317;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
295.795 Fe3 S4 S1[Fe...
H6P A:998;
B:998;
 Valid;
Valid;
 none;
none;
 submit data
262.092 C5 H12 O8 P2 C/C(=...
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: H6P; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 H6P 1 1
2 DMA 0.684211 0.815789
3 10E 0.682927 0.878049
4 10G 0.682927 0.972973
5 10D 0.682927 0.894737
6 GPP 0.595745 0.804878
7 GRG 0.54902 0.785714
8 FPP 0.54902 0.785714
9 ZTP 0.54902 0.767442
10 VTP 0.54902 0.767442
11 OTP 0.54902 0.767442
12 FDF 0.527273 0.790698
13 FFF 0.440678 0.733333
14 0CN 0.422222 0.756757
15 A4S 0.41791 0.705882
16 2JA 0.416667 0.878049
17 4LR 0.414634 0.736842
18 P22 0.4 0.72973
Similar Ligands (3D)
Ligand no: 1; Ligand: H6P; Similar ligands found: 34
No: Ligand Similarity coefficient
1 0CH 0.9440
2 IPE 0.9440
3 0O3 0.9431
4 0JX 0.9407
5 0K2 0.9395
6 IPR 0.9393
7 43Q 0.9360
8 2E6 0.9340
9 2E4 0.9321
10 0CJ 0.9320
11 2E7 0.9240
12 2E5 0.9230
13 EIP 0.9229
14 DST 0.9227
15 CDI 0.9132
16 IS3 0.9110
17 6FR 0.9059
18 DED 0.9010
19 0CM 0.9001
20 PMV 0.8996
21 P25 0.8894
22 3CX 0.8849
23 BHI 0.8778
24 PUW 0.8775
25 XOG 0.8774
26 BOW 0.8693
27 RGP 0.8678
28 9BZ 0.8655
29 BGT 0.8647
30 49P 0.8640
31 HPK 0.8597
32 PAN 0.8585
33 DG2 0.8550
34 CH5 0.8504
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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