Receptor
PDB id Resolution Class Description Source Keywords
3RUX 1.7 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF BIOTIN-PROTEIN LIGASE BIRA FROM MYCOBAC TUBERCULOSIS IN COMPLEX WITH AN ACYLSULFAMIDE BISUBSTRATE I MYCOBACTERIUM TUBERCULOSIS BIOTIN-PROTEIN LIGASE LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: BISUBSTRATE ADENYLATION INHIBITORS OF BIOTIN PROTEI FROM MYCOBACTERIUM TUBERCULOSIS. CHEM.BIOL. V. 18 1432 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BS5 A:1001;
B:1002;
 Valid;
Valid;
 none;
none;
 Kd = 0.53 nM
571.63 C20 H29 N9 O7 S2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XTX 2.3 Å EC: 6.3.4.15 MYCOBACTERIUM TUBERCULOSIS BIOTIN LIGASE COMPLEXED WITH BISU INHIBITOR 57 WITH AZIDE IN PLACE OF RIBOSE 2'OH MYCOBACTERIUM TUBERCULOSIS BIOTIN-PROTEIN LIGASE BISUBSTRATE INHIBITOR LIGASE-LIGASE COMPLEX
Ref.: TARGETING MYCOBACTERIUM TUBERCULOSIS BIOTIN PROTEIN (MTBPL) WITH NUCLEOSIDE-BASED BISUBSTRATE ADENYLATI INHIBITORS. J.MED.CHEM. V. 58 7349 2015
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4XU1 Kd = 0.324 nM 44O C20 H29 N9 O6 S2 c1nc(c2c(n....
2 4XTW Kd = 0.933 nM 44M C20 H28 N12 O6 S2 c1nc(c2c(n....
3 4XTX Kd = 0.027 nM 590 C20 H27 N11 O7 S2 c1nc(c2c(n....
4 3RUX Kd = 0.53 nM BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
5 4XTZ Kd = 0.153 nM 594 C20 H27 F N8 O7 S2 c1nc(c2c(n....
6 4XTV Kd = 0.54 nM 44K C21 H31 N9 O4 S2 c1nc(c2c(n....
7 4OP0 - BT5 C20 H28 N7 O9 P S c1nc(c2c(n....
8 4XU2 Kd = 0.592 nM 44Q C20 H29 N9 O6 S2 c1nc(c2c(n....
9 4XU3 Kd = 0.315 nM 44R C18 H27 N9 O5 S2 c1nc(c2c(n....
10 4XTY Kd = 0.614 nM 44L C20 H28 F N9 O6 S2 c1nc(c2c(n....
11 4XU0 Kd = 0.769 nM 44N C21 H30 N8 O8 S2 C[C@]1([C@....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4XU1 Kd = 0.324 nM 44O C20 H29 N9 O6 S2 c1nc(c2c(n....
2 4XTW Kd = 0.933 nM 44M C20 H28 N12 O6 S2 c1nc(c2c(n....
3 4XTX Kd = 0.027 nM 590 C20 H27 N11 O7 S2 c1nc(c2c(n....
4 3RUX Kd = 0.53 nM BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
5 4XTZ Kd = 0.153 nM 594 C20 H27 F N8 O7 S2 c1nc(c2c(n....
6 4XTV Kd = 0.54 nM 44K C21 H31 N9 O4 S2 c1nc(c2c(n....
7 4OP0 - BT5 C20 H28 N7 O9 P S c1nc(c2c(n....
8 4XU2 Kd = 0.592 nM 44Q C20 H29 N9 O6 S2 c1nc(c2c(n....
9 4XU3 Kd = 0.315 nM 44R C18 H27 N9 O5 S2 c1nc(c2c(n....
10 4XTY Kd = 0.614 nM 44L C20 H28 F N9 O6 S2 c1nc(c2c(n....
11 4XU0 Kd = 0.769 nM 44N C21 H30 N8 O8 S2 C[C@]1([C@....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XU1 Kd = 0.324 nM 44O C20 H29 N9 O6 S2 c1nc(c2c(n....
2 4XTW Kd = 0.933 nM 44M C20 H28 N12 O6 S2 c1nc(c2c(n....
3 4XTX Kd = 0.027 nM 590 C20 H27 N11 O7 S2 c1nc(c2c(n....
4 3RUX Kd = 0.53 nM BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
5 4XTZ Kd = 0.153 nM 594 C20 H27 F N8 O7 S2 c1nc(c2c(n....
6 4XTV Kd = 0.54 nM 44K C21 H31 N9 O4 S2 c1nc(c2c(n....
7 4OP0 - BT5 C20 H28 N7 O9 P S c1nc(c2c(n....
8 4XU2 Kd = 0.592 nM 44Q C20 H29 N9 O6 S2 c1nc(c2c(n....
9 4XU3 Kd = 0.315 nM 44R C18 H27 N9 O5 S2 c1nc(c2c(n....
10 4XTY Kd = 0.614 nM 44L C20 H28 F N9 O6 S2 c1nc(c2c(n....
11 4XU0 Kd = 0.769 nM 44N C21 H30 N8 O8 S2 C[C@]1([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BS5; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 BS5 1 1
2 44L 0.837838 0.956522
3 44M 0.781513 0.956522
4 44Q 0.756522 0.988636
5 44K 0.675 0.909091
6 BT5 0.663934 0.827957
7 594 0.648 0.865979
8 44R 0.61157 0.880435
9 590 0.609023 0.876289
10 BTX 0.603175 0.836957
11 44N 0.575758 0.885417
12 44O 0.572519 0.894737
13 QXP 0.521368 0.866667
14 QXG 0.508333 0.857143
15 BQX 0.507812 0.886364
16 R2V 0.504132 0.866667
17 649 0.455224 0.842105
18 SSA 0.434426 0.83871
19 XYA 0.427184 0.674157
20 RAB 0.427184 0.674157
21 ADN 0.427184 0.674157
22 G5A 0.425 0.83871
23 A3N 0.421053 0.67033
24 SON 0.418803 0.731183
25 GJV 0.417391 0.717391
26 8X1 0.416 0.831579
27 53H 0.416 0.762887
28 A4D 0.415094 0.693182
29 5CD 0.415094 0.644444
30 H1Q 0.411765 0.670213
31 6IR 0.41129 0.73913
32 8PZ 0.409091 0.819149
33 VMS 0.408 0.770833
34 52H 0.408 0.762887
35 54H 0.408 0.770833
36 LMS 0.40708 0.784946
37 5N5 0.40566 0.693182
38 S4M 0.405172 0.715789
39 TSB 0.404762 0.797872
40 5CA 0.404762 0.83871
41 4YB 0.404412 0.802083
42 EP4 0.40367 0.62766
43 6RE 0.403509 0.706522
44 A5A 0.403226 0.787234
45 3DH 0.401786 0.641304
46 LAQ 0.40146 0.776596
47 P5A 0.4 0.88172
48 DTA 0.4 0.688889
49 GSU 0.4 0.819149
Similar Ligands (3D)
Ligand no: 1; Ligand: BS5; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XTX; Ligand: 590; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xtx.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XTX; Ligand: 590; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4xtx.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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