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Receptor
PDB id Resolution Class Description Source Keywords
5AIP 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF NADR IN COMPLEX WITH 4-HYDROXYPHENYLACE NEISSERIA MENINGITIDIS SEROGROUP B CELL ADHESION VACCINE MENINGITIS TRANSCRIPTION
Ref.: MOLECULAR BASIS OF LIGAND-DEPENDENT REGULATION OF N TRANSCRIPTIONAL REPRESSOR OF MENINGOCOCCAL VIRULENC NADA. PLOS PATHOG. V. 12 5557 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HP B:1146;
Valid;
none;
Kd = 1.5 mM
152.147 C8 H8 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AIP 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF NADR IN COMPLEX WITH 4-HYDROXYPHENYLACE NEISSERIA MENINGITIDIS SEROGROUP B CELL ADHESION VACCINE MENINGITIS TRANSCRIPTION
Ref.: MOLECULAR BASIS OF LIGAND-DEPENDENT REGULATION OF N TRANSCRIPTIONAL REPRESSOR OF MENINGOCOCCAL VIRULENC NADA. PLOS PATHOG. V. 12 5557 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5AIP Kd = 1.5 mM 4HP C8 H8 O3 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5AIP Kd = 1.5 mM 4HP C8 H8 O3 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5AIP Kd = 1.5 mM 4HP C8 H8 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4HP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4HP 1 1
2 ENO 0.625 0.782609
3 HPP 0.545455 0.904762
4 PAC 0.5 0.684211
5 YI6 0.473684 0.75
6 34H 0.459459 0.826087
7 DTY 0.447368 0.642857
8 TYR 0.447368 0.642857
9 DHY 0.432432 0.76
10 IO2 0.422222 0.75
11 3HP 0.421053 0.95
12 3C4 0.410256 0.76
13 PHB 0.40625 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AIP; Ligand: 4HP; Similar sites found with APoc: 91
This union binding pocket(no: 1) in the query (biounit: 5aip.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5UI2 EQ3 None
2 4C0X AQN None
3 4C0X FMN None
4 1QCI ADE None
5 2Z9C FMN None
6 2Z9C DTC None
7 1DR1 NAP None
8 1DR1 HBI None
9 6EDV COA None
10 3IPQ 965 None
11 3V49 PK0 None
12 2AIB ERG None
13 3VC1 SAH 1.36986
14 3VC1 GST 1.36986
15 4QAC KK3 1.36986
16 5APG EEM 1.36986
17 1JQI FAD 2.05479
18 4M0R 644 2.05479
19 3ECN IBM 2.05479
20 1S7N COA 2.05479
21 4WB6 ATP 2.05479
22 3DJF BC3 2.05479
23 3MHA Z69 2.05479
24 3LU1 NAD 2.05479
25 3RY9 1CA 2.73973
26 3GDN HBX 3.42466
27 5XVS UDP 3.42466
28 2QCX PF1 3.42466
29 6GBX S77 3.42466
30 3WBF API 3.42466
31 5G1N PAL 4.10959
32 1LPD ADE 4.10959
33 4A8T PAO 4.10959
34 3U5S FAD 4.7619
35 2GMH FAD 4.79452
36 1EKX PAL 4.79452
37 5T8O 76Z 4.79452
38 3FD5 AP2 4.79452
39 4FMU 0UM 4.79452
40 5UN9 NHT 4.79452
41 1XON PIL 4.79452
42 3TN7 NJP 4.79452
43 1WOQ BGC 4.79452
44 2P1O IHP 5.47945
45 2P1O NLA 5.47945
46 1SO2 666 5.47945
47 5UR6 8KM 5.47945
48 4A22 TD4 5.47945
49 5H62 UDP 6.16438
50 5G57 6M5 6.16438
51 5EOB 5QQ 6.16438
52 5KVA SAM 6.16438
53 4LCQ URQ 6.84932
54 3NUG NAD 6.84932
55 4CYD CMP 6.84932
56 3EWC MCF 6.84932
57 5K2M ADP 6.84932
58 1Z4O GL1 7.53425
59 3I6I NDP 7.53425
60 3VDB 149 7.53425
61 2CI5 HCS 7.53425
62 5EXE 5SR 7.53425
63 1TT8 PHB 8.21918
64 5F2T PLM 8.21918
65 4C3Y ANB 8.21918
66 2V1O COA 8.21918
67 1MRH FMC 8.90411
68 1XRO LEU 8.90411
69 1G60 SAM 8.90411
70 6C7D EOJ 8.90411
71 1CT9 GLN 9.58904
72 1U3U NAD 9.58904
73 1U3U BNF 9.58904
74 1G0N NDP 9.58904
75 1G0N PHH 9.58904
76 5WRE 7TL 9.67742
77 1GT4 UNA 10.274
78 1GNI OLA 10.274
79 4AUA 4AU 10.274
80 1T36 U 10.274
81 3KDU NKS 10.9589
82 5B47 TPP 10.9589
83 1QS8 IVA VAL VAL STA ALA STA 10.9589
84 2XKO AKG 11.236
85 5L9O GOP 12.3288
86 5AHS COA 12.3288
87 5UFS 1TA 13.0137
88 1CER NAD 15.0685
89 1LRI CLR 17.3469
90 1QG6 TCL 19.1781
91 5YS9 FAD 20.5479
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