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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 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: 32
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 FAD NBT 0.582353 0.806122
5 FAD CNX 0.578035 0.85567
6 CNV FAD 0.567251 0.877778
7 FAD NBA 0.552486 0.875
8 FAS 0.511628 0.908046
9 FAD 0.511628 0.908046
10 FDA 0.494186 0.827957
11 6FA 0.491329 0.897727
12 F2N 0.48913 0.849462
13 FA9 0.486486 0.876405
14 FNK 0.483146 0.821053
15 FAY 0.480447 0.896552
16 RFL 0.477778 0.898876
17 62F 0.466667 0.875
18 ADP PO3 0.447552 0.790698
19 ADP ALF 0.445205 0.73913
20 ALF ADP 0.445205 0.73913
21 ADP BMA 0.434211 0.816092
22 VO4 ADP 0.432432 0.764045
23 ADP VO4 0.432432 0.764045
24 AF3 ADP 3PG 0.423313 0.752688
25 4TA 0.422619 0.844444
26 AHZ 0.42236 0.774194
27 6YU 0.42233 0.904255
28 ATP A A A 0.420382 0.802326
29 NAJ PZO 0.415205 0.76087
30 AR6 AR6 0.409938 0.793103
31 A A 0.403846 0.772727
32 Z5A 0.40113 0.817204
Ligand no: 2; Ligand: P33 FDA; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 P33 FDA 1 1
2 P6G FDA 0.734177 0.902174
3 CNV FAD 0.549133 0.869565
4 FAD NBT 0.511236 0.8
5 FAD CNX 0.508287 0.848485
6 SFD 0.494253 0.716981
7 FAD NBA 0.486772 0.867347
8 ADP PO3 0.447552 0.764045
9 ADP ALF 0.445205 0.715789
10 ALF ADP 0.445205 0.715789
11 FAS 0.436464 0.817204
12 FAD 0.436464 0.817204
13 6FA 0.433333 0.808511
14 ADP VO4 0.432432 0.73913
15 VO4 ADP 0.432432 0.73913
16 FAY 0.432432 0.826087
17 AF3 ADP 3PG 0.432099 0.729167
18 RFL 0.430108 0.810526
19 FDA 0.427778 0.821053
20 ADP BMA 0.424837 0.788889
21 F2N 0.419689 0.842105
22 AHZ 0.41358 0.714286
23 FNK 0.411765 0.814433
24 AR6 AR6 0.409938 0.766667
25 FA9 0.403061 0.789474
26 GAP 0.402685 0.788889
27 ATP A A A 0.402516 0.775281
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: 127
This union binding pocket(no: 1) in the query (biounit: 4xvx.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4MG9 27K 1.17647
3 5K52 OCD 1.50943
4 1GPM AMP 1.54242
5 5FPN KYD 1.54242
6 2GJ5 VD3 1.85185
7 1ZTH ADP 1.93798
8 3KYQ DPV 2.01005
9 1Q19 SSC 2.05656
10 2V95 HCY 2.15633
11 3HP9 CF1 2.31362
12 1VHW ADN 2.37154
13 4MRP GSH 2.57069
14 1J78 OLA 2.57069
15 4XNV BUR 2.57069
16 3HQP FDP 2.57069
17 5TH5 MET 2.6616
18 5GQX GLC GLC GLC 2.82776
19 2D3N GLC GLC GLC 2.82776
20 5OSW DIU 2.82776
21 5UQD AKG 2.82776
22 5W75 GDP 2.82776
23 2WH8 II2 2.82776
24 3UXM 0DN 2.8436
25 2OEM 1AE 2.90557
26 5M37 9SZ 3.04348
27 2HJR CIT 3.04878
28 4L77 CNL 3.08483
29 1M48 FRG 3.08483
30 5CX8 RP3 3.08483
31 1U8V FAD 3.08483
32 3R9V DXC 3.14685
33 3DOO SKM 3.2491
34 2ALG DAO 3.26087
35 3KP6 SAL 3.31126
36 3NV6 CAM 3.3419
37 2AOU CQA 3.42466
38 4V3I ASP LEU THR ARG PRO 3.50195
39 5LX9 OLB 3.52113
40 1MT1 AG2 3.53982
41 4UMJ BFQ 3.71622
42 3O01 DXC 4.22078
43 3MKH FAD 4.37018
44 1QVJ RP5 4.37018
45 2RC8 DSN 4.42177
46 3TKY N7I 4.61957
47 5E70 RCD 4.62725
48 2YLD CMO 4.72441
49 1RL4 BRR 4.78723
50 2HFU MEV 4.81928
51 5CC2 CKA 4.90566
52 1Z0N BCD 5.20833
53 1N13 AG2 5.30973
54 2QQD AG2 5.35714
55 2QQC AG2 5.35714
56 4JLS 3ZE 5.39846
57 5X3R 7Y3 5.39846
58 3EE4 MYR 5.57276
59 5Y02 HBX 5.60748
60 4YEF 4CQ 5.61798
61 2REG CHT 6.04027
62 4UBS DIF 6.16967
63 4UDK NDG 6.16967
64 1MXG ACR 6.16967
65 1ONI BEZ 6.52174
66 1R4A GNP 6.66667
67 2YJP CYS 6.87285
68 1XX4 BAM 6.89655
69 1T0S BML 6.97674
70 1Q7E MET 7.45501
71 1XZ3 ICF 7.47126
72 4WGF HX2 7.80488
73 2GJP MAL 7.96915
74 2Q8G AZX 8.22622
75 3R6U CHT 8.22622
76 2DDH HXD 8.74036
77 6FS8 E4Z 9.7561
78 5YS9 FAD 9.76864
79 3X0Y FMN 9.76864
80 3JQM GTP 10.1911
81 3F8C HT1 10.3175
82 5X80 SAL 10.625
83 3AQT RCO 10.7969
84 3ZIA ADP 10.8696
85 5LWY OLB 11.215
86 1ZEI CRS 11.3208
87 6CB2 OLC 11.6041
88 2C0U FAD NBT 12.5964
89 3D9F FAD 13.6247
90 3D9F N6C 13.6247
91 1II5 GLU 13.7339
92 5Y9D FAD 14.1388
93 5VNF VAL THR SER VAL VAL 14.6497
94 1XT8 CYS 14.653
95 4EHQ GBL 14.8649
96 5OCA 9QZ 16.6667
97 5AHS FAD 20.0514
98 5AHS COA 20.0514
99 5MR6 FAD 20.3085
100 1UGX GAL MGC 21.0526
101 2XRH NIO 24
102 4OGQ 7PH 24.3243
103 4OGQ 1O2 24.3243
104 1UO4 PIH 26.4706
105 3MPI FAD 26.4781
106 3MPI GRA 26.4781
107 5MWE TCE 27.1605
108 4Y9J UCC 28.5347
109 4Y9J FAD 28.5347
110 1UDY FAD 31.3131
111 1UDY CS8 31.3131
112 4X28 FDA 31.3625
113 4KCF FMN 31.9383
114 1R2J FAD 31.9672
115 1EGD FAD 32.1337
116 2R0N FAD 32.1337
117 2R0N TGC 32.1337
118 3DJL FAD 35.9897
119 5ZW7 FAD 35.9897
120 6ES9 FAD 37.7892
121 3PFD FDA 39.3316
122 1UKW FAD 39.8417
123 1JQI FAD 40.2062
124 1JQI CAA 40.2062
125 4L1F FAD 41.2533
126 1BUC FAD 41.5144
127 1BUC CAA 41.5144
Pocket No.: 2; Query (leader) PDB : 4XVX; Ligand: P6G FDA; Similar sites found with APoc: 86
This union binding pocket(no: 2) in the query (biounit: 4xvx.bio3) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1GPM AMP 1.54242
3 4P83 U5P 1.64835
4 2GJ5 VD3 1.85185
5 2V95 HCY 2.15633
6 3RV5 DXC 2.24719
7 1TZD ADP 2.54545
8 1J78 OLA 2.57069
9 4MRP GSH 2.57069
10 4XNV BUR 2.57069
11 3HQP FDP 2.57069
12 5TH5 MET 2.6616
13 5GQX GLC GLC GLC 2.82776
14 2HJR CIT 3.04878
15 1M48 FRG 3.08483
16 3DOO SKM 3.2491
17 2ALG DAO 3.26087
18 2CDC XYS 3.27869
19 6BSX E7S 3.37079
20 2AOU CQA 3.42466
21 4KQP GLN 3.44828
22 2RI1 GLP 3.59897
23 4KCT FDP 3.60721
24 1DTL BEP 3.72671
25 6D5M FW4 4.19162
26 4OWK NGA 4.34783
27 3MKH FAD 4.37018
28 1TUK PGM 4.47761
29 5E70 RCD 4.62725
30 2HK9 SKM 4.72727
31 2HFU MEV 4.81928
32 1Z0N BCD 5.20833
33 1N13 AG2 5.30973
34 2QQC AG2 5.35714
35 4JLS 3ZE 5.39846
36 1MID LAP 5.49451
37 3N2O AG2 5.65553
38 2XN5 FUN 6
39 5WHU SIA GAL GLC 6.04027
40 2XN3 ID8 6.12245
41 4UDK NDG 6.16967
42 1ONI BEZ 6.52174
43 1P6O HPY 6.8323
44 2YJP CYS 6.87285
45 3TL1 JRO 6.91824
46 6FX0 E9T 8.59031
47 2DDH HXD 8.74036
48 5KZV HCD 9.44882
49 5YS9 FAD 9.76864
50 3X0Y FMN 9.76864
51 3JQM GTP 10.1911
52 5LWY OLB 11.215
53 2C0U FAD NBT 12.5964
54 3D9F FAD 13.6247
55 3D9F N6C 13.6247
56 1II5 GLU 13.7339
57 5Y9D FAD 14.1388
58 5VNF VAL THR SER VAL VAL 14.6497
59 1XT8 CYS 14.653
60 5AHS FAD 20.0514
61 5AHS COA 20.0514
62 5MR6 FAD 20.3085
63 1M26 GAL A2G 22.5564
64 3MPI FAD 26.4781
65 3MPI GRA 26.4781
66 6E2B PT7 27.6316
67 4Y9J UCC 28.5347
68 4Y9J FAD 28.5347
69 1UDY FAD 31.3131
70 1UDY CS8 31.3131
71 4X28 FDA 31.3625
72 4KCF FMN 31.9383
73 1R2J FAD 31.9672
74 1EGD FAD 32.1337
75 2R0N FAD 32.1337
76 2R0N TGC 32.1337
77 3DJL FAD 35.9897
78 5ZW7 FAD 35.9897
79 6ES9 FAD 37.7892
80 3PFD FDA 39.3316
81 1UKW FAD 39.8417
82 1JQI FAD 40.2062
83 1JQI CAA 40.2062
84 4L1F FAD 41.2533
85 1BUC FAD 41.5144
86 1BUC CAA 41.5144
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