Receptor
PDB id Resolution Class Description Source Keywords
2VPN 1.55 Å NON-ENZYME: BINDING HIGH-RESOLUTION STRUCTURE OF THE PERIPLASMIC ECTOINE- BINDING PROTEIN FROM TEAABC TRAP-TRANSPORTER OF HALOMONAS E LONGATA HALOMONAS ELONGATA ECTOINE HYDROXYECTOINE TRAP-TRANSPORTER PERIPLASMIC BINDING PROTEIN TRANSPORT
Ref.: 1.55 A STRUCTURE OF THE ECTOINE BINDING PROTEIN TEAA OF THE OSMOREGULATED TRAP-TRANSPORTER TEAABC FROM HALOMONAS ELONGATA. BIOCHEMISTRY V. 47 9475 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4CS A:1311;
B:1311;
Valid;
Valid;
none;
none;
Kd = 0.19 uM
142.156 C6 H10 N2 O2 CC1=N...
MG A:1312;
A:1313;
A:1314;
A:1315;
B:1312;
B:1313;
B:1314;
B:1315;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VPN 1.55 Å NON-ENZYME: BINDING HIGH-RESOLUTION STRUCTURE OF THE PERIPLASMIC ECTOINE- BINDING PROTEIN FROM TEAABC TRAP-TRANSPORTER OF HALOMONAS E LONGATA HALOMONAS ELONGATA ECTOINE HYDROXYECTOINE TRAP-TRANSPORTER PERIPLASMIC BINDING PROTEIN TRANSPORT
Ref.: 1.55 A STRUCTURE OF THE ECTOINE BINDING PROTEIN TEAA OF THE OSMOREGULATED TRAP-TRANSPORTER TEAABC FROM HALOMONAS ELONGATA. BIOCHEMISTRY V. 47 9475 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2VPO Kd = 3.8 uM 6CS C6 H10 N2 O3 CC1=N[C@@H....
2 2VPN Kd = 0.19 uM 4CS C6 H10 N2 O2 CC1=N[C@@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2VPO Kd = 3.8 uM 6CS C6 H10 N2 O3 CC1=N[C@@H....
2 2VPN Kd = 0.19 uM 4CS C6 H10 N2 O2 CC1=N[C@@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2VPO Kd = 3.8 uM 6CS C6 H10 N2 O3 CC1=N[C@@H....
2 2VPN Kd = 0.19 uM 4CS C6 H10 N2 O2 CC1=N[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4CS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4CS 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VPN; Ligand: 4CS; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 2vpn.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BU3 4W9 0.02343 0.40654 None
2 3RI1 3RH 0.03254 0.40745 1.59744
3 4OOE FOM 0.01611 0.40584 2.21519
4 5IXJ THR 0.02201 0.42811 2.53165
5 4EDF UPG 0.04929 0.41603 2.8481
6 4L9Z COA 0.04481 0.40308 2.8481
7 4L9Z OXL 0.04277 0.40308 2.8481
8 3KFC 61X 0.01971 0.42438 3.16206
9 3L0E G58 0.01957 0.41756 3.16206
10 3S7O LBV 0.03502 0.41008 3.16456
11 3JRS A8S 0.02001 0.41002 3.36538
12 2JAJ D20 0.01986 0.40647 3.46021
13 1E8G FAD 0.04583 0.41318 3.48101
14 1E8G FCR 0.04433 0.41318 3.48101
15 5XLA SIA 0.01095 0.40295 3.48101
16 3MB5 SAM 0.03264 0.40261 3.52941
17 2OCI TYC 0.01134 0.40201 5.90551
18 4OIC A8S 0.01758 0.40546 6.76329
19 4G6I RS3 0.04532 0.40608 7.14286
20 3IPQ 965 0.02451 0.41647 7.42049
21 4H6B 10X 0.003792 0.43184 10.2564
22 3B50 SLB 0.004267 0.43392 43.5484
Pocket No.: 2; Query (leader) PDB : 2VPN; Ligand: 4CS; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 2vpn.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PQB VGP 0.02989 0.40171 2.8481
2 5VC5 96M 0.01933 0.41824 3.46021
3 3HDY FAD 0.04102 0.42841 4.74684
4 4DS8 A8S 0.01864 0.40338 8.5443
5 5FLJ QUE 0.02024 0.40969 10.2151
6 5K2M ADP 0.01777 0.41573 12.0879
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