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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 B:401;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
10E A:402;
B:402;
Valid;
Valid;
none;
none;
ic50 = 0.15 uM
261.107 C5 H13 N O7 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
Ligand no: 1; Ligand: 10E; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 10E 1 1
2 H6P 0.682927 0.878049
3 DMA 0.666667 0.72093
4 10D 0.666667 0.790698
5 10G 0.666667 0.857143
6 GPP 0.617021 0.717391
7 FPP 0.568627 0.702128
8 VTP 0.568627 0.6875
9 OTP 0.568627 0.6875
10 ZTP 0.568627 0.6875
11 GRG 0.568627 0.702128
12 FDF 0.491228 0.708333
13 FFF 0.457627 0.66
14 0CN 0.413043 0.666667
15 A4S 0.411765 0.769231
16 SZH 0.408451 0.661017
17 4LR 0.404762 0.651163
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: 108
This union binding pocket(no: 1) in the query (biounit: 4h4d.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1SQS TLA 1.23967
2 1NJF ADP 1.6
3 1NJF AGS 1.6
4 5JGA 6KC 1.90476
5 4M3P HCS 2.16718
6 1ZTH ADP 2.32558
7 1ZP9 ATP 2.32558
8 3ITJ FAD 2.47678
9 6HQD SRT 2.47678
10 4ZY1 4U5 2.47678
11 1MI3 NAD 2.48447
12 3CTY FAD 2.50784
13 2DVZ GLU 2.54777
14 2UXR ICT 2.73632
15 4MUQ LY0 2.7451
16 5YB7 FAD 2.78638
17 5YB7 ORN 2.78638
18 1W6F ISZ 2.8777
19 3ZYR NAG NAG BMA MAN MAN NAG NAG 3.06513
20 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 3.06513
21 5ZHW DAL DAL 3.07018
22 1O69 X04 3.09598
23 4K37 SAM 3.09598
24 4WAS NAP 3.09598
25 1N9G NAP 3.09598
26 5EYY MDM 3.26531
27 4MUS LY0 3.31754
28 4MUS 2D8 3.31754
29 5DT6 GLU 3.37079
30 6B2W AG2 3.40557
31 2YLN CYS 3.53357
32 4BWL MN9 3.61842
33 5SWI BMA 3.71517
34 2E5V FAD 3.71517
35 4IF4 BEF 3.84615
36 1NX4 AKG 4.0293
37 5UAV TFB 4.03727
38 5UAV NDP 4.03727
39 5C8W PCG 4.1958
40 2WW4 ADP 4.24028
41 5K8P 6R8 4.33437
42 5DF1 58X 4.33437
43 5DF1 NAP 4.33437
44 3ZLR X0B 4.43038
45 1T5B FMN 4.47761
46 1VAY AZA 4.52962
47 6F3M NAD 4.64396
48 2WW2 SWA 4.64396
49 2PHX MAN MAN 4.7619
50 2PHX MAN MAN MAN MAN 4.7619
51 2PHU MAN MAN MAN BMA MAN 4.7619
52 2PHW MAN MAN MAN BMA MAN MAN MAN 4.7619
53 2GNM MAN 4.7619
54 2PHT MAN MAN MAN BMA MAN 4.7619
55 2PHR MAN MAN BMA MAN 4.7619
56 2PHF MAN MAN BMA MAN 4.7619
57 1Q8P MAN MMA 4.7619
58 1Q8V MAN MAN MAN 4.7619
59 2PHW MAN MAN 4.7619
60 2PHF MAN MAN 4.7619
61 2PHR MAN MAN 4.7619
62 2AR6 NAG MAN 4.7619
63 2GND MAN 4.7619
64 2GND MAN MMA 4.7619
65 1Q8Q MAN MMA 4.7619
66 2PHT MAN MAN MAN 4.7619
67 2AUY NAG MAN MMA 4.7619
68 1Q8V MAN MAN 4.7619
69 1Q8O MAN MMA 4.7619
70 2PHU MAN MAN 4.7619
71 1UKG MMA 4.7619
72 1Q8S MAN MMA 4.7619
73 5LQ8 GB 4.96454
74 2BQP GLC 5.12821
75 1V1A ADP 5.17799
76 5BSZ THM 5.2
77 5CDH TLA 5.26316
78 4XWM CBI 5.26316
79 1I1N SAH 5.75221
80 1KOJ PAN 5.88235
81 4QYS PLP SEP 5.88235
82 2HJR CIT 5.88235
83 5WHU SIA 6.04027
84 5WHU SIA GAL GLC 6.04027
85 2GAG NAD 6.06061
86 1UM0 FMN 6.50155
87 1WY7 SAH 6.76329
88 2XOC ADE 6.89655
89 2HK9 SKM 6.90909
90 5V8E CIT 7.11974
91 3BY9 SIN 7.69231
92 4JSR 1NQ 7.7193
93 2HAW 2PN 7.73994
94 5FII PHE 7.84314
95 4EKQ NPO 8.02139
96 2AEB ABH 8.04954
97 1TZJ A3B 8.04954
98 2ZZV LAC 8.04954
99 1FLJ GSH 8.07692
100 5X7Q GLC GLC GLC 8.35913
101 5X7Q GLC GLC GLC GLC 8.35913
102 2VAR ANP 10.8626
103 3NJ4 NAD 14.5511
104 3FSJ D7K 16.7183
105 2PO3 T4K 17.0279
106 3BOF HCS 17.3375
107 1Q8A HCS 17.3375
108 3VPD CIT 17.7936
Pocket No.: 2; Query (leader) PDB : 4H4D; Ligand: 10E; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 4h4d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSM 2NC 1.47783
2 4CNK FAD 1.54799
3 5K0A FAD 1.54799
4 3T3Z 9PL 1.54799
5 5AE2 FYC 1.82371
6 5AE2 FAD 1.82371
7 6HL7 CP 1.85759
8 4TQK NAG 1.85759
9 2I6U NVA 2.28013
10 4K38 SAM 3.09598
11 6A6A DAL 3.11111
12 3Q9T FAY 3.40557
13 4B7X NAP 3.71517
14 4HA6 FAD 4.02477
15 5CKS GAL 4.64396
16 2AR6 NAG MAN MAN MAN NAG 4.7619
17 3S43 478 5.05051
18 5N17 8FK 5.7971
19 5MY8 RXZ 5.88235
20 5YSQ INS 5.94406
21 4PU6 ASP 6.09137
22 1P9B IMO 6.19195
23 3N8K D1X 6.39535
24 5D9X GSH 7.3913
25 3OF1 CMP 7.72358
26 3KCC CMP 8.97833
27 2PTM CMP 9.09091
28 5BV6 35G 9.86842
29 5N18 8HZ 11.0092
30 5T2Z 017 11.1111
31 1G0N NDP 11.7647
32 1G0N PHH 11.7647
33 2YIP YIO 13.0435
34 4N9I PCG 13.8095
35 1FFU FAD 14.7239
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