Receptor
PDB id Resolution Class Description Source Keywords
4xvx 2.3 Å EC: 1.3.99.- CRYSTAL STRUCTURE OF AN ACYL-ACP DEHYDROGENASE MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGROSSMANN FOLD ACYL-ACP BINDING DEHYDROGENATION OXIDOREDU
Ref.: A COVALENT ADDUCT OF MBTN, AN ACYL-ACP DEHYDROGENAS MYCOBACTERIUM TUBERCULOSIS, REVEALS AN UNUSUAL ACYL POCKET. ACTA CRYSTALLOGR.,SECT.D V. 71 862 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6G FDA B:401;
 Valid;
 none;
 submit data
1049.88 n/a P(=O)...
P33 FDA A:401;
 Valid;
 none;
 submit data
1091.91 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XVX 2.3 Å EC: 1.3.99.- CRYSTAL STRUCTURE OF AN ACYL-ACP DEHYDROGENASE MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGROSSMANN FOLD ACYL-ACP BINDING DEHYDROGENATION OXIDOREDU
Ref.: A COVALENT ADDUCT OF MBTN, AN ACYL-ACP DEHYDROGENAS MYCOBACTERIUM TUBERCULOSIS, REVEALS AN UNUSUAL ACYL POCKET. ACTA CRYSTALLOGR.,SECT.D V. 71 862 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XVX - P33 FDA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XVX - P33 FDA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4XVX - P33 FDA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P6G FDA; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 P6G FDA 1 1
2 P33 FDA 0.734177 0.902174
3 SFD 0.604938 0.79
4 CNV FAD 0.585799 0.869565
5 FAD NBT 0.582353 0.806122
6 FAD CNX 0.578035 0.85567
7 DAL FAD PER 0.5625 0.804124
8 FAD T2C 0.55618 0.824742
9 FAD NBA 0.552486 0.875
10 DJ0 FAD 0.517949 0.849462
11 FAS 0.511628 0.908046
12 FAD 0.511628 0.908046
13 DJC FAD 0.507538 0.833333
14 FAJ 0.505435 0.909091
15 FDA 0.494186 0.827957
16 6FA 0.491329 0.897727
17 F2N 0.48913 0.849462
18 FA9 0.486486 0.876405
19 FNK 0.483146 0.821053
20 FAY 0.480447 0.896552
21 RFL 0.477778 0.898876
22 62F 0.466667 0.875
23 VO4 ADP 0.455172 0.755556
24 BEF ADP 0.454545 0.772727
25 ATP MG 0.447552 0.790698
26 ADP PO3 0.447552 0.790698
27 ALF ADP 0.445205 0.73913
28 ADP MG 0.439716 0.790698
29 ADP BEF 0.439716 0.790698
30 ADP BMA 0.434211 0.816092
31 UBG 0.432432 0.897727
32 JNT 0.427632 0.816092
33 AF3 ADP 3PG 0.423313 0.752688
34 4TA 0.422619 0.844444
35 AHZ 0.42236 0.774194
36 6YU 0.42233 0.904255
37 ATP A 0.420382 0.802326
38 ATP A A A 0.420382 0.802326
39 ANP MG 0.416107 0.764045
40 NAJ PZO 0.415205 0.76087
41 NAD IBO 0.412121 0.813953
42 NAD TDB 0.412121 0.813953
43 AR6 AR6 0.409938 0.793103
44 ALF ADP 3PG 0.406061 0.752688
45 Z5A 0.40113 0.817204
Ligand no: 2; Ligand: P33 FDA; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 P33 FDA 1 1
2 P6G FDA 0.734177 0.902174
3 FAD NBT 0.511236 0.8
4 FAD CNX 0.508287 0.848485
5 CNV FAD 0.505618 0.861702
6 SFD 0.494253 0.716981
7 FAD T2C 0.489247 0.818182
8 FAD NBA 0.486772 0.867347
9 DAL FAD PER 0.486486 0.79798
10 DJC FAD 0.463415 0.826531
11 BEF ADP 0.454545 0.747253
12 DJ0 FAD 0.45098 0.767677
13 ADP PO3 0.447552 0.764045
14 ATP MG 0.447552 0.764045
15 ALF ADP 0.445205 0.715789
16 ADP BEF 0.439716 0.764045
17 ADP MG 0.439716 0.764045
18 FAD 0.436464 0.817204
19 FAS 0.436464 0.817204
20 VO4 ADP 0.435374 0.731183
21 6FA 0.433333 0.808511
22 FAY 0.432432 0.826087
23 AF3 ADP 3PG 0.432099 0.729167
24 RFL 0.430108 0.810526
25 FDA 0.427778 0.821053
26 ADP BMA 0.424837 0.788889
27 ALF ADP 3PG 0.423313 0.729167
28 F2N 0.419689 0.842105
29 JNT 0.418301 0.788889
30 ANP MG 0.416107 0.73913
31 AHZ 0.41358 0.714286
32 FAJ 0.413265 0.819149
33 FNK 0.411765 0.814433
34 AR6 AR6 0.409938 0.766667
35 NAD IBO 0.403614 0.786517
36 NAD TDB 0.403614 0.786517
37 FA9 0.403061 0.789474
38 GAP 0.402685 0.788889
39 ATP A 0.402516 0.775281
40 ATP A A A 0.402516 0.775281
Similar Ligands (3D)
Ligand no: 1; Ligand: P6G FDA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: P33 FDA; 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 : 4XVX; Ligand: P33 FDA; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4xvx.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1UKW FAD 39.8417
Pocket No.: 2; Query (leader) PDB : 4XVX; Ligand: P6G FDA; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4xvx.bio3) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1UKW FAD 39.8417
2 1UKW FAD 39.8417
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