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Receptor
PDB id Resolution Class Description Source Keywords
4NB5 1.64 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS DNA BINDING DNA BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS. J.BIOL.CHEM. V. 289 16526 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2JT C:201;
B:201;
Valid;
Valid;
none;
none;
submit data
358.556 C21 H42 O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NB5 1.64 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS DNA BINDING DNA BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS. J.BIOL.CHEM. V. 289 16526 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2JT; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 G2A 1 1
2 2JT 1 1
3 FAW 0.711111 0.878788
4 DGA 0.711111 0.878788
5 L2C 0.711111 0.878788
6 DDR 0.711111 0.878788
7 TGL 0.622222 0.764706
8 LBR 0.615385 0.852941
9 DAO FTT 0.56 0.647059
10 1QW 0.531915 0.909091
11 GYM 0.531915 0.909091
12 LPP 0.527273 0.659091
13 3PH 0.527273 0.659091
14 F57 0.527273 0.659091
15 6PH 0.527273 0.659091
16 7PH 0.527273 0.659091
17 7P9 0.517857 0.659091
18 PX8 0.517857 0.636364
19 PX2 0.517857 0.636364
20 8ND 0.5 0.627907
21 LHG 0.5 0.666667
22 PGT 0.5 0.666667
23 14U 0.477273 0.6
24 M7U 0.47619 0.659091
25 CD4 0.467742 0.659091
26 PD7 0.464286 0.659091
27 AGA 0.461538 0.666667
28 CDL 0.460317 0.613636
29 6UL 0.456522 0.625
30 CUY 0.456522 0.625
31 CNS 0.456522 0.625
32 PCJ 0.455882 0.604167
33 D21 0.453125 0.644444
34 OLC 0.446429 0.882353
35 OLB 0.446429 0.882353
36 D3D 0.43662 0.652174
37 PGW 0.43662 0.652174
38 CN3 0.434783 0.659091
39 DR9 0.430556 0.652174
40 PGV 0.430556 0.652174
41 PII 0.426471 0.612245
42 P6L 0.424658 0.652174
43 PGK 0.424658 0.625
44 MVC 0.421053 0.882353
45 OZ2 0.418919 0.652174
46 NKO 0.410714 0.659091
47 NKN 0.410714 0.659091
48 PGM 0.409836 0.681818
49 PJZ 0.409091 0.685714
50 P3A 0.407895 0.652174
51 DGG 0.407895 0.625
52 T80 0.407407 0.705882
53 CN6 0.405797 0.659091
54 44E 0.403509 0.659091
55 78N 0.403509 0.882353
56 78M 0.403509 0.882353
57 TWN 0.403226 0.615385
58 KTC 0.4 0.617647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NB5; Ligand: 2JT; Similar sites found with APoc: 48
This union binding pocket(no: 1) in the query (biounit: 4nb5.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5ET3 60C None
3 2GWH PCI None
4 2VWA PTY None
5 2GJ5 VD3 None
6 4WG0 CHD None
7 5I8F ML1 None
8 4RW3 TDA 0.662252
9 4RW3 PLM 0.662252
10 4RW3 SHV 0.662252
11 4F06 PHB 1.75439
12 6CB2 OLC 2.92398
13 4TV1 36M 2.92398
14 4MGA 27L 2.92398
15 5U97 PIT 3.50877
16 4G86 BNT 4.09357
17 5LX9 OLB 4.09357
18 5B4B LP5 4.09357
19 6GMN F4E 5.15464
20 4OKD GLC GLC GLC 5.26316
21 2GU8 796 5.84795
22 5LJ0 6XX 6.15385
23 4V3I ASP LEU THR ARG PRO 6.43275
24 3TDC 0EU 7.01754
25 1TV5 N8E 7.01754
26 4P6X HCY 7.01754
27 1M2Z BOG 7.01754
28 2HHP FLC 7.60234
29 5X3R 7Y3 7.60234
30 4LY9 1YY 8.18713
31 4LY9 S6P 8.18713
32 3X01 AMP 8.77193
33 4MRP GSH 8.77193
34 4V1F BQ1 9.30233
35 2BCG GER 9.35672
36 3AQT RCO 9.35672
37 4OIV XX9 10.177
38 5N26 CPT 11.1111
39 4Q0A 4OA 12.2807
40 4URN NOV 12.2807
41 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 12.8655
42 1FX8 BOG 14.0351
43 6GN6 MAL 14.6199
44 1T0S BML 15.1163
45 4DE3 DN8 17.5439
46 3DBX PLM 17.9931
47 6DIO CIT 22.807
48 4OGQ 7PH 26.4706
Pocket No.: 2; Query (leader) PDB : 4NB5; Ligand: 2JT; Similar sites found with APoc: 159
This union binding pocket(no: 2) in the query (biounit: 4nb5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5UGW GSH None
2 2WOR 2AN None
3 1NU4 MLA None
4 5V4R MGT None
5 3KPE TM3 None
6 4NTO 1PW None
7 2JFZ DGL None
8 2JFZ 003 None
9 1YKI NFZ None
10 1YKI FMN None
11 6CHP F0Y None
12 4OAS 2SW None
13 1GHE ACO None
14 4B7P 9UN None
15 4LWU 20U None
16 5N8V KZZ None
17 4HBM 0Y7 None
18 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU None
19 4R57 ACO None
20 4F4S EFO None
21 3KMZ EQO 1.16959
22 2VBQ BSJ 1.21212
23 5M36 9SZ 1.75439
24 5NTP 98E 1.75439
25 4XU6 TDA 1.75439
26 1EWF PC1 1.75439
27 3E85 BSU 1.89873
28 1TMX HGX 2.33918
29 2ZPA ACO 2.33918
30 1Q7E MET 2.33918
31 3RWP ABQ 2.92398
32 5AAV GW5 2.92398
33 4ZBR DIF 2.92398
34 4ZBR NPS 2.92398
35 2QE4 JJ3 2.92398
36 2BJ4 OHT 2.92398
37 4KCF AKM 2.92398
38 4MGB XDH 2.92398
39 2F99 AKV 3.26797
40 5C1M OLC 3.37838
41 2HZL PYR 3.50877
42 1GVE CIT 3.50877
43 3E70 GDP 3.50877
44 5EY0 GTP 3.50877
45 5UR6 8KM 3.50877
46 6BR9 PGV 3.50877
47 1BGQ RDC 3.50877
48 1N46 PFA 3.50877
49 3JZB 4HY 3.50877
50 3ZLR X0B 3.79747
51 3KP6 SAL 3.97351
52 4TWP AXI 4.05904
53 3B6C SDN 4.09357
54 2O1V ADP 4.09357
55 4MC3 28U 4.09357
56 1DMH LIO 4.09357
57 2YPO PHE 4.09357
58 2XSU PIE 4.09357
59 4F7E 0SH 4.09357
60 5TVI O8N 4.34783
61 1DTL BEP 4.34783
62 5J6A P46 4.67836
63 3B8I OXL 4.67836
64 5F5R ANP 4.67836
65 4IA6 EIC 4.67836
66 2Q2Y ADP 4.67836
67 2Q2Y MKR 4.67836
68 1DKF BMS 4.67836
69 2ZKJ ADP 4.67836
70 4KVX ACO 5.12821
71 2JHP GUN 5.26316
72 4UDK BMA 5.26316
73 4QDF 30Q 5.26316
74 2GN2 C5P 5.26316
75 6EOM ALA LYS 5.26316
76 5Y79 3PG 5.26316
77 2P1C GG3 5.26316
78 2BP1 FLC 5.26316
79 4I67 G G G RPC 5.74713
80 5W7B MYR 5.84795
81 1R6N 434 5.84795
82 5LXT GTP 5.84795
83 2E2R 2OH 5.84795
84 4Y9J UCC 5.84795
85 2I0G I0G 5.84795
86 4M52 M52 5.84795
87 3LLI FAD 5.84795
88 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
89 3O01 DXC 6.43275
90 5WL1 CUY 6.43275
91 5WL1 D3D 6.43275
92 2OCI TYC 6.43275
93 3NJQ NJQ 6.43275
94 4M4Q 21A 6.43275
95 5URY PAM 6.84932
96 6BR8 6OU 7.01754
97 1NF8 BOG 7.01754
98 5AZC PGT 7.01754
99 6BR8 PGV 7.01754
100 2P4Y C03 7.01754
101 3G9E RO7 7.01754
102 3FUR Z12 7.01754
103 5TWO 7MV 7.01754
104 2PRG BRL 7.01754
105 4ORM 2V6 7.01754
106 4ORM ORO 7.01754
107 4ORM FMN 7.01754
108 3SQP 3J8 7.01754
109 1GNI OLA 7.60234
110 3KDU NKS 7.60234
111 5XJD 87L 7.60234
112 3FEI CTM 7.60234
113 2UW1 GVM 7.60234
114 2NPA MMB 7.60234
115 2YP9 SIA CMO 7.60234
116 1K7L 544 7.60234
117 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 7.84314
118 4X8D 3GC 8.18713
119 4YSX E23 8.18713
120 1ZED PNP 8.77193
121 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 9
122 3G08 FEE 9.09091
123 3LN0 52B 9.35672
124 5G5G FAD 9.35672
125 4Y30 49L 9.35672
126 3G5D 1N1 9.94152
127 2GBB CIT 10.2564
128 4YDQ HFG 10.5263
129 4YDQ ANP 10.5263
130 5NNT DPV 10.8108
131 5OCA 9QZ 11.1111
132 4WGF HX2 11.1111
133 2CNT COA 11.875
134 3KO0 TFP 11.8812
135 1I0B PEL 12.2807
136 6ARJ SAH 12.2807
137 3GZ9 D32 12.8655
138 4OPC PGT 12.8655
139 2RKV ZBA 12.8655
140 1ID0 ANP 14.4737
141 5FVJ ACO 14.6199
142 4J6C STR 14.6199
143 5IKH 6BW 15.2047
144 1SR7 MOF 15.2047
145 4OHU NAD 15.7895
146 4OHU 2TK 15.7895
147 1XVB 3BR 16.3743
148 2D5X L35 16.3743
149 3HYW DCQ 16.9591
150 2ZCQ B65 18.7134
151 2Y69 CHD 20.9302
152 6BMS POV 21.0526
153 3T6E UQ9 22.2222
154 3N7S 3N7 25
155 3SCM LGN 25.1462
156 4OGQ UMQ 26.4706
157 5W97 CHD 27.551
158 5Z84 CHD 27.551
159 5ZCO CHD 27.551
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