Receptor
PDB id Resolution Class Description Source Keywords
5HBN 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CLPC N-TERMINAL DOMAIN WITH BOUND PHOSPHO-ARGININE BACILLUS SUBTILIS (STRAIN 168) CLP PROTEASE DEGRADATION TAG PROTEIN PHOSPHORYLATION PHOSRESIDUE BINDING SITE HYDROLASE
Ref.: ARGININE PHOSPHORYLATION MARKS PROTEINS FOR DEGRADA CLP PROTEASE. NATURE V. 539 48 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RPI A:207;
A:206;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
none;
Kd = 12.9 uM
254.181 C6 H15 N4 O5 P [H]/N...
SO4 A:201;
A:205;
A:203;
A:204;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ACT A:208;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HBN 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CLPC N-TERMINAL DOMAIN WITH BOUND PHOSPHO-ARGININE BACILLUS SUBTILIS (STRAIN 168) CLP PROTEASE DEGRADATION TAG PROTEIN PHOSPHORYLATION PHOSRESIDUE BINDING SITE HYDROLASE
Ref.: ARGININE PHOSPHORYLATION MARKS PROTEINS FOR DEGRADA CLP PROTEASE. NATURE V. 539 48 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5HBN Kd = 12.9 uM RPI C6 H15 N4 O5 P [H]/N=C(/N....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5HBN Kd = 12.9 uM RPI C6 H15 N4 O5 P [H]/N=C(/N....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5HBN Kd = 12.9 uM RPI C6 H15 N4 O5 P [H]/N=C(/N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RPI; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 RPI 1 1
2 HAR 0.630435 0.711538
3 1KJ 0.58 0.685185
4 NRG 0.568627 0.789474
5 PAO 0.54 0.8
6 AS1 0.537037 0.76
7 2KJ 0.537037 0.672727
8 CIR 0.533333 0.627451
9 ARG 0.521739 0.64
10 DAR 0.521739 0.64
11 WT2 0.52 0.62
12 3KJ 0.5 0.696429
13 HRG 0.46 0.64
14 5OY 0.425532 0.72
15 2JJ 0.425532 0.72
16 NNH 0.42 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HBN; Ligand: RPI; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 5hbn.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RO7 CSF 0.01942 0.41132 None
2 3VCY UD1 0.01798 0.40859 None
3 3AFN NAP 0.04415 0.40107 1.92308
4 2I0K FAD 0.03719 0.40709 2.5641
5 4D3F NAP 0.02531 0.40106 2.5641
6 3HGM ATP 0.009616 0.42065 2.72109
7 1Z82 G3H 0.01201 0.40381 3.84615
8 2ZE7 AMP 0.02628 0.40317 3.84615
9 2ZE7 DST 0.02796 0.40317 3.84615
10 3KLJ FAD 0.04086 0.40286 3.84615
11 1D1Q 4NP 0.01363 0.4028 3.84615
12 3ENG CBI 0.01248 0.40095 3.84615
13 1UWK URO 0.008204 0.45163 4.48718
14 1UWK NAD 0.008204 0.45163 4.48718
15 2X6T NAP 0.0204 0.41539 4.48718
16 1Q8S MAN MMA 0.01195 0.40219 4.48718
17 3WGT FAD 0.04168 0.41468 5.12821
18 3WGT QSC 0.04296 0.41468 5.12821
19 1TZJ A3B 0.00856 0.41433 5.12821
20 1P3D UMA 0.02701 0.40528 5.12821
21 2JK0 ASP 0.01439 0.4043 5.12821
22 1OVD FMN 0.04927 0.40149 5.76923
23 1OVD ORO 0.04927 0.40149 5.76923
24 1GQ2 OXL 0.006522 0.41908 6.41026
25 2PHN GDP 0.01682 0.4116 6.41026
26 4URN NOV 0.01214 0.40358 6.41026
27 3MN5 ATP 0.02341 0.4012 6.41026
28 4JNE ATP 0.0105 0.42352 7.05128
29 2BME GNP 0.02649 0.40155 7.69231
30 3VPH OXM 0.04732 0.40147 8.33333
31 2V52 ATP 0.02312 0.40148 9.375
32 2C6Q IMP 0.01388 0.41736 10.2564
33 2PID YSA 0.022 0.40989 11.5385
34 1MJH ATP 0.02069 0.40391 11.5385
35 4J7U YTZ 0.04514 0.40886 12.1795
36 4J7U NAP 0.04514 0.40886 12.1795
37 5M3E APR 0.01832 0.41399 12.8205
38 4A2A ATP 0.01209 0.41567 16.0256
39 2CNE DFJ 0.0283 0.41443 17.9487
Pocket No.: 2; Query (leader) PDB : 5HBN; Ligand: RPI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5hbn.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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