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+](...
P33 FDA A:401;
Valid;
none;
submit data
1091.91 n/a [P+](...
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 4 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 4 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
Ligand no: 1; Ligand: P6G FDA; Similar ligands found: 41
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 DAL FAD PER 0.584795 0.909091
6 FAD NBT 0.582353 0.806122
7 FAD CNX 0.578035 0.85567
8 FAD NBA 0.540984 0.864583
9 FAD 0.511628 0.908046
10 FAS 0.511628 0.908046
11 FDA 0.494186 0.827957
12 6FA 0.491329 0.897727
13 F2N 0.48913 0.849462
14 FA9 0.486486 0.876405
15 FNK 0.483146 0.821053
16 FAY 0.480447 0.896552
17 RFL 0.477778 0.898876
18 62F 0.466667 0.875
19 ADP PO3 0.447552 0.790698
20 ALF ADP 0.445205 0.73913
21 ADP ALF 0.445205 0.73913
22 ATP MG 0.444444 0.764045
23 ADP MG 0.43662 0.764045
24 ADP BMA 0.434211 0.816092
25 ADP BEF 0.433566 0.747253
26 BEF ADP 0.433566 0.747253
27 VO4 ADP 0.432432 0.764045
28 ADP VO4 0.432432 0.764045
29 AF3 ADP 3PG 0.423313 0.752688
30 4TA 0.422619 0.844444
31 AHZ 0.42236 0.774194
32 6YU 0.42233 0.904255
33 ATP A A A 0.420382 0.802326
34 NAD IBO 0.416667 0.818182
35 NAJ PZO 0.415205 0.76087
36 ANP MG 0.413333 0.73913
37 AR6 AR6 0.409938 0.793103
38 ALF ADP 3PG 0.406061 0.752688
39 LA8 ALF 3PG 0.406061 0.752688
40 A A 0.403846 0.772727
41 Z5A 0.40113 0.817204
Ligand no: 2; Ligand: P33 FDA; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 P33 FDA 1 1
2 P6G FDA 0.734177 0.902174
3 DAL FAD PER 0.513967 0.819149
4 FAD NBT 0.511236 0.8
5 FAD CNX 0.508287 0.848485
6 CNV FAD 0.505618 0.861702
7 SFD 0.494253 0.716981
8 FAD NBA 0.484211 0.857143
9 ADP PO3 0.447552 0.764045
10 ALF ADP 0.445205 0.715789
11 ADP ALF 0.445205 0.715789
12 ATP MG 0.444444 0.73913
13 BEF ADP 0.443662 0.723404
14 ADP BEF 0.443662 0.723404
15 ADP MG 0.43662 0.73913
16 FAS 0.436464 0.817204
17 FAD 0.436464 0.817204
18 6FA 0.433333 0.808511
19 ADP VO4 0.432432 0.73913
20 VO4 ADP 0.432432 0.73913
21 FAY 0.432432 0.826087
22 AF3 ADP 3PG 0.432099 0.729167
23 RFL 0.430108 0.810526
24 FDA 0.427778 0.821053
25 ADP BMA 0.424837 0.788889
26 LA8 ALF 3PG 0.423313 0.729167
27 ALF ADP 3PG 0.423313 0.729167
28 F2N 0.419689 0.842105
29 AHZ 0.41358 0.714286
30 ANP MG 0.413333 0.715789
31 FNK 0.411765 0.814433
32 AR6 AR6 0.409938 0.766667
33 FA9 0.403061 0.789474
34 GAP 0.402685 0.788889
35 ATP A A A 0.402516 0.775281
36 NAD IBO 0.4 0.752688
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XVX; Ligand: P33 FDA; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 4xvx.bio3) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.003775 0.46708 None
2 4MG9 27K 0.02057 0.42399 1.17647
3 5K52 OCD 0.01244 0.40314 1.50943
4 3KYQ DPV 0.01435 0.43246 2.01005
5 3HP9 CF1 0.04423 0.40739 2.31362
6 1VHW ADN 0.02963 0.40756 2.37154
7 4MRP GSH 0.001095 0.50015 2.57069
8 1J78 OLA 0.009434 0.44694 2.57069
9 4XNV BUR 0.02354 0.42468 2.57069
10 3HQP FDP 0.03456 0.40062 2.57069
11 5TH5 MET 0.01736 0.42797 2.6616
12 5GQX GLC GLC GLC 0.008501 0.45032 2.82776
13 5UQD AKG 0.04183 0.40475 2.82776
14 2WH8 II2 0.04619 0.40104 2.82776
15 2HJR CIT 0.03074 0.41048 3.04878
16 1M48 FRG 0.0372 0.40997 3.08483
17 5CX8 RP3 0.0441 0.4053 3.08483
18 4L77 CNL 0.04295 0.40273 3.08483
19 3R9V DXC 0.02366 0.42271 3.14685
20 3NV6 CAM 0.02031 0.43157 3.3419
21 4V3I ASP LEU THR ARG PRO 0.01647 0.42811 3.50195
22 3MKH FAD 0.0007362 0.41581 4.37018
23 2RC8 DSN 0.02584 0.4205 4.42177
24 1RL4 BRR 0.04793 0.40393 4.78723
25 2HFU MEV 0.02494 0.42178 4.81928
26 1Z0N BCD 0.02942 0.41819 5.20833
27 2QQC AG2 0.03102 0.41541 5.35714
28 2QQD AG2 0.03585 0.41084 5.35714
29 2REG CHT 0.03224 0.41293 6.04027
30 4UBS DIF 0.03232 0.4124 6.16967
31 1MXG ACR 0.04618 0.40105 6.16967
32 2YJP CYS 0.02115 0.42536 6.87285
33 1T0S BML 0.04217 0.4074 6.97674
34 2GJP MAL 0.032 0.41471 7.96915
35 3R6U CHT 0.04291 0.40132 8.22622
36 3X0Y FMN 0.01817 0.40779 9.76864
37 1ZEI CRS 0.01549 0.43066 11.3208
38 2C0U FAD NBT 0.0003753 0.4186 12.5964
39 5OCA 9QZ 0.02418 0.43252 16.6667
40 1W07 FAD 0.0008467 0.4095 18.2519
41 5AHS FAD 0.00000009105 0.63706 20.0514
42 5AHS COA 0.000002202 0.523 20.0514
43 5MR6 FAD 0.002667 0.42938 20.3085
44 5MWE TCE 0.01352 0.43386 27.1605
45 1UDY CS8 0.0000026 0.41337 31.3131
46 4X28 FDA 0.00002468 0.46231 31.3625
47 1R2J FAD 0.000001197 0.60781 31.9672
48 1EGD FAD 0.000001828 0.5135 32.1337
49 2R0N FAD 0.00002194 0.46428 32.1337
50 2R0N TGC 0.00001024 0.40937 32.1337
51 3PFD FDA 0.000003176 0.48124 39.3316
52 1UKW FAD 0.000000003957 0.68977 39.8417
53 4L1F FAD 0.000002175 0.5148 41.2533
Pocket No.: 2; Query (leader) PDB : 4XVX; Ligand: P6G FDA; Similar sites found: 40
This union binding pocket(no: 2) in the query (biounit: 4xvx.bio3) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.04081 0.4038 None
2 1GPM AMP 0.003977 0.46795 1.54242
3 1TZD ADP 0.04915 0.40606 2.54545
4 1J78 OLA 0.00849 0.44959 2.57069
5 4MRP GSH 0.01286 0.43877 2.57069
6 4XNV BUR 0.02819 0.41924 2.57069
7 3HQP FDP 0.02832 0.40396 2.57069
8 5TH5 MET 0.01488 0.43049 2.6616
9 5GQX GLC GLC GLC 0.007225 0.45261 2.82776
10 2HJR CIT 0.03759 0.40479 3.04878
11 1M48 FRG 0.03963 0.40743 3.08483
12 4L77 CNL 0.04108 0.40657 3.08483
13 4OWK NGA 0.01434 0.42253 4.34783
14 3MKH FAD 0.0001619 0.43614 4.37018
15 2HK9 SKM 0.03311 0.41086 4.72727
16 2HFU MEV 0.01479 0.43326 4.81928
17 1Z0N BCD 0.04011 0.40716 5.20833
18 1N13 AG2 0.02589 0.41798 5.30973
19 2XN5 FUN 0.03327 0.4039 6
20 2YJP CYS 0.02348 0.42186 6.87285
21 3TL1 JRO 0.03758 0.40869 6.91824
22 4UY1 TJM 0.0276 0.40452 7.63359
23 3X0Y FMN 0.01882 0.40597 9.76864
24 2C0U FAD NBT 0.0002146 0.42361 12.5964
25 3D9F N6C 0.00003278 0.4042 13.6247
26 3D9F FAD 0.00003278 0.4042 13.6247
27 1W07 FAD 0.0009546 0.40489 18.2519
28 5AHS FAD 0.0000001124 0.63099 20.0514
29 5AHS COA 0.000002384 0.51995 20.0514
30 5MR6 FAD 0.002642 0.42832 20.3085
31 1UDY CS8 0.000001235 0.41864 31.3131
32 4X28 FDA 0.00005867 0.45348 31.3625
33 4KCF FMN 0.00001574 0.40348 31.9383
34 1R2J FAD 0.0000006953 0.61725 31.9672
35 1EGD FAD 0.00000382 0.49784 32.1337
36 2R0N FAD 0.00001721 0.46458 32.1337
37 2R0N TGC 0.000006696 0.41222 32.1337
38 3PFD FDA 0.0000005191 0.50389 39.3316
39 1UKW FAD 0.000000001854 0.70203 39.8417
40 4L1F FAD 0.0000009276 0.52651 41.2533
Feedback