Receptor
PDB id Resolution Class Description Source Keywords
3rlb 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE AT 2.0 A OF THE S-COMPONENT FOR THIAMIN FR TYPE ABC TRANSPORTER LACTOCOCCUS LACTIS SUBSP. CREMORIS S-COMPONENT ECF TRANSPORTER ABC TRANSPORTER SUBSTRATE-BINDOMAIN MEMBRANE THIAMINE-BINDING PROTEIN
Ref.: THE STRUCTURAL BASIS OF MODULARITY IN ECF-TYPE ABC TRANSPORTERS. NAT.STRUCT.MOL.BIOL. V. 18 755 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNG A:183;
A:184;
A:185;
A:186;
A:187;
A:188;
A:189;
B:183;
B:184;
B:185;
B:186;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
306.395 C15 H30 O6 CCCCC...
VIB A:191;
B:187;
Valid;
Valid;
none;
none;
Kd = 120 pM
265.355 C12 H17 N4 O S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RLB 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE AT 2.0 A OF THE S-COMPONENT FOR THIAMIN FR TYPE ABC TRANSPORTER LACTOCOCCUS LACTIS SUBSP. CREMORIS S-COMPONENT ECF TRANSPORTER ABC TRANSPORTER SUBSTRATE-BINDOMAIN MEMBRANE THIAMINE-BINDING PROTEIN
Ref.: THE STRUCTURAL BASIS OF MODULARITY IN ECF-TYPE ABC TRANSPORTERS. NAT.STRUCT.MOL.BIOL. V. 18 755 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3RLB Kd = 120 pM VIB C12 H17 N4 O S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3RLB Kd = 120 pM VIB C12 H17 N4 O S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3RLB Kd = 120 pM VIB C12 H17 N4 O S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VIB; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 VIB 1 1
2 TPS 0.686567 0.782609
3 TPP 0.621622 0.75
4 VNP 0.621622 0.72
5 TDP 0.605263 0.760563
6 TMV 0.605263 0.739726
7 V4E 0.589744 0.75
8 FTP 0.469136 0.73913
9 2TP 0.435294 0.697368
10 HMH 0.421053 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RLB; Ligand: VIB; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3rlb.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QV1 CZH 0.01959 0.40605 2.60417
2 4C3Y FAD 0.04156 0.40304 2.60417
3 4C3Y ANB 0.04948 0.40304 2.60417
4 1E4I NFG 0.006555 0.43357 3.125
5 3WFD AXO 0.0155 0.41248 3.64583
6 3HYW DCQ 0.005155 0.43199 4.6875
7 5FJN BE2 0.0343 0.41066 5.20833
8 5FJN FAD 0.03079 0.41066 5.20833
9 3ZJQ NCA 0.007561 0.41254 6.25
10 4MFL MFK 0.03174 0.40452 11.4583
11 5OCA 9QZ 0.008724 0.42053 13.4921
12 2DYR PEK 0.02502 0.40326 28.2609
Pocket No.: 2; Query (leader) PDB : 3RLB; Ligand: VIB; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3rlb.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L1N PLM 0.01654 0.40172 2.60417
2 1TV5 N8E 0.01517 0.4036 4.16667
3 4POJ 2VP 0.01737 0.40302 6.25
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