Receptor
PDB id Resolution Class Description Source Keywords
3SZO 1.6 Å EC: 1.17.1.2 ISPH:HMBPP COMPLEX AFTER 3 MINUTES X-RAY PRE-EXPOSURE ESCHERICHIA COLI 4FE-4S IRON-SULFUR CLUSTER CONSERVED CYSTEINE IPP AND DMAPPRODUCTION FINAL STEP NON-MEVALONATE PATHWAY SUBSTRATE HMALTERNATE CONFORMATIONS 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
H6P A:998;
B:998;
Valid;
Valid;
none;
none;
submit data
262.092 C5 H12 O8 P2 C/C(=...
SF4 A:997;
B:997;
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
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 10G 0.682927 0.972973
4 10E 0.682927 0.878049
5 10D 0.682927 0.894737
6 GPP 0.595745 0.804878
7 ZTP 0.54902 0.767442
8 GRG 0.54902 0.785714
9 VTP 0.54902 0.767442
10 OTP 0.54902 0.767442
11 FPP 0.54902 0.785714
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H4D; Ligand: 10E; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 4h4d.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SQS TLA 0.009422 0.41461 1.23967
2 1NJF ADP 0.005221 0.42109 1.6
3 1NJF AGS 0.008336 0.41511 1.6
4 5JGA 6KC 0.02629 0.40336 1.90476
5 1ZTH ADP 0.006575 0.40786 2.32558
6 1ZP9 ATP 0.008067 0.40605 2.32558
7 2X4Z X4Z 0.03233 0.40105 2.36486
8 3CTY FAD 0.04926 0.40161 2.50784
9 2DVZ GLU 0.008144 0.40779 2.54777
10 4MUQ LY0 0.008834 0.40613 2.7451
11 3ZYR NAG NAG BMA MAN MAN NAG NAG 0.01203 0.4075 3.06513
12 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 0.01375 0.40473 3.06513
13 4WAS NAP 0.02785 0.40742 3.09598
14 1N9G NAP 0.01804 0.40512 3.09598
15 4MUS LY0 0.007408 0.40973 3.31754
16 2YLN CYS 0.01216 0.41079 3.53357
17 4BWL MN9 0.01052 0.41178 3.61842
18 5SWI BMA 0.008309 0.41712 3.71517
19 2E5V FAD 0.03519 0.40847 3.71517
20 4M6G ALA ZGL 0.004839 0.43227 4.44444
21 1T5B FMN 0.006884 0.41542 4.47761
22 2WW2 SWA 0.008556 0.40488 4.64396
23 2GND MAN 0.0008134 0.4684 4.7619
24 1Q8Q MAN MMA 0.0008849 0.46594 4.7619
25 1Q8S MAN MMA 0.00154 0.45384 4.7619
26 2PHT MAN MAN MAN 0.001748 0.45224 4.7619
27 2PHW MAN MAN 0.002276 0.44455 4.7619
28 2GND MAN MMA 0.002406 0.44335 4.7619
29 2PHF MAN MAN 0.00264 0.44135 4.7619
30 2PHR MAN MAN 0.002701 0.44086 4.7619
31 2PHF MAN MAN BMA MAN 0.002416 0.43777 4.7619
32 2PHR MAN MAN BMA MAN 0.002451 0.43747 4.7619
33 2PHW MAN MAN MAN BMA MAN MAN MAN 0.00286 0.42919 4.7619
34 2PHT MAN MAN MAN BMA MAN 0.003058 0.42782 4.7619
35 2PHU MAN MAN MAN BMA MAN 0.002829 0.41944 4.7619
36 2PHX MAN MAN MAN MAN 0.002141 0.41468 4.7619
37 1Q8P MAN MMA 0.002187 0.4145 4.7619
38 1Q8V MAN MAN MAN 0.002489 0.41264 4.7619
39 2AR6 NAG MAN 0.006253 0.41117 4.7619
40 2AUY NAG MAN MMA 0.006297 0.40872 4.7619
41 1Q8V MAN MAN 0.00097 0.40849 4.7619
42 1Q8O MAN MMA 0.001922 0.40824 4.7619
43 2PHX MAN MAN 0.001066 0.40792 4.7619
44 2PHU MAN MAN 0.0009859 0.4077 4.7619
45 1UKG MMA 0.0005885 0.40672 4.7619
46 1I1N SAH 0.02578 0.40016 5.75221
47 1KOJ PAN 0.003574 0.43078 5.88235
48 5MY8 RXZ 0.013 0.41062 5.88235
49 4QYS PLP SEP 0.01859 0.40306 5.88235
50 2HJR CIT 0.01667 0.40155 5.88235
51 2GAG NAD 0.02578 0.41011 6.06061
52 1WY7 SAH 0.009361 0.41271 6.76329
53 4EKQ NPO 0.01059 0.40468 8.02139
54 2AEB ABH 0.01131 0.40879 8.04954
55 2ZZV LAC 0.01815 0.40404 8.04954
56 2VAR ANP 0.01661 0.40079 10.8626
57 1Q8A HCS 0.01564 0.4042 17.3375
Pocket No.: 2; Query (leader) PDB : 4H4D; Ligand: 10E; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 4h4d.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KA2 2NC 0.04032 0.40603 1.47783
2 3FSM 2NC 0.02753 0.40226 1.47783
3 4CNK FAD 0.02877 0.40798 1.54799
4 1MI3 NAD 0.02034 0.40655 2.48447
5 4K38 SAM 0.007927 0.40856 3.09598
6 3Q9T FAY 0.02618 0.40732 3.40557
7 5C8W PCG 0.00285 0.40429 4.1958
8 2AR6 NAG MAN MAN MAN NAG 0.009653 0.40461 4.7619
9 3S43 478 0.01076 0.41636 5.05051
10 4PU6 ASP 0.00858 0.41819 6.09137
11 3KCC CMP 0.005935 0.41434 8.97833
12 5BV6 35G 0.01211 0.40007 9.86842
13 5T2Z 017 0.01909 0.40433 11.1111
14 1G0N PHH 0.02044 0.41548 11.7647
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