Receptor
PDB id Resolution Class Description Source Keywords
4QEK 1.3 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF ANTIGEN 85C-S124A MUTANT MYCOBACTERIUM TUBERCULOSIS DIACYLGLYCEROL ACYLTRANSFERASE MYCOLYLTRANSFERASE TRANSFER
Ref.: INACTIVATION OF THE MYCOBACTERIUM TUBERCULOSIS ANTI COMPLEX BY COVALENT, ALLOSTERIC INHIBITORS. J.BIOL.CHEM. V. 289 25031 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:402;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
GLC A:401;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QEK 1.3 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF ANTIGEN 85C-S124A MUTANT MYCOBACTERIUM TUBERCULOSIS DIACYLGLYCEROL ACYLTRANSFERASE MYCOLYLTRANSFERASE TRANSFER
Ref.: INACTIVATION OF THE MYCOBACTERIUM TUBERCULOSIS ANTI COMPLEX BY COVALENT, ALLOSTERIC INHIBITORS. J.BIOL.CHEM. V. 289 25031 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QEK; Ligand: GLC; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 4qek.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RET PYR 0.01699 0.4 None
2 2JFZ 003 0.03917 0.40357 1.56863
3 2JFZ DGL 0.03652 0.40357 1.56863
4 1ZDT PEF 0.01336 0.42225 1.65975
5 3AHQ FAD 0.0125 0.41032 1.66113
6 3VWX GSH 0.003944 0.41332 1.8018
7 1W2D 4IP 0.01436 0.4232 1.88679
8 3QCJ NX4 0.005025 0.4133 1.99336
9 4QWT ACD 0.009683 0.40832 2.15517
10 2CB3 MLD 0.03671 0.41351 2.28571
11 1I2B NAD 0.03692 0.4134 2.32558
12 1DLJ UGA 0.0425 0.40845 2.32558
13 2JC9 ADN 0.006533 0.40656 2.32558
14 4MG8 27J 0.02906 0.40133 2.35294
15 2B82 ADN 0.04969 0.40934 2.36967
16 2AMV BIN 0.04095 0.4172 2.3753
17 3UUD EST 0.03136 0.40038 2.39044
18 4RHP PEF 0.003349 0.44309 2.55319
19 1XIU REA 0.01565 0.40863 2.6087
20 4KCF AKM 0.007079 0.42932 2.65781
21 3H2K BOG 0.00318 0.41978 2.65781
22 2Q3R FMN 0.004362 0.41369 2.65781
23 1BUC CAA 0.03116 0.41253 2.65781
24 1VYP TNF 0.006363 0.4073 2.65781
25 1VYP FMN 0.006726 0.4073 2.65781
26 1ZPD CIT 0.01306 0.40205 2.65781
27 1KQB FMN 0.03944 0.41282 2.76498
28 4COL DTP 0.001345 0.44812 2.91859
29 3HDY GDU 0.01638 0.45066 2.99003
30 3HDY FDA 0.01664 0.45014 2.99003
31 3HDY FAD 0.02332 0.4314 2.99003
32 2Q1H AS4 0.00921 0.41544 3.2
33 1Z48 FMN 0.001344 0.43914 3.32226
34 1Z41 FMN 0.001533 0.43453 3.32226
35 3DER ALA LYS 0.01209 0.40323 3.32226
36 1YP0 PEF 0.0127 0.41278 3.34728
37 5APJ 76E 0.0125 0.42762 3.38346
38 2EV1 OLA 0.00267 0.45001 3.6036
39 4I90 CHT 0.0001958 0.47398 3.65448
40 2P1C GG3 0.00565 0.43556 3.65448
41 2GSU AMP 0.006287 0.43477 3.65448
42 3ATY FMN 0.004432 0.41715 3.65448
43 3ET3 ET1 0.01318 0.41009 3.76712
44 3T03 3T0 0.01075 0.41639 3.87324
45 1OW4 2AN 0.0136 0.40242 3.87597
46 5G3N X28 0.005643 0.42907 3.93701
47 5MW4 5JU 0.003066 0.43718 3.98671
48 5BNW 12V 0.02196 0.40575 3.98671
49 3HF3 FMN 0.003177 0.40915 4.01146
50 3H0A 9RA 0.01382 0.40624 4.04412
51 4DSG FAD 0.008407 0.4398 4.31894
52 4DSG UDP 0.008875 0.43751 4.31894
53 4A3U FMN 0.005888 0.40126 4.31894
54 1LCF OXL 0.01549 0.40105 4.31894
55 3GN8 DEX 0.02077 0.40451 4.41767
56 2PS1 PRP 0.02091 0.40422 4.42478
57 2PS1 ORO 0.0122 0.40303 4.42478
58 4YH2 GSH 0.004918 0.40511 4.5045
59 1UH4 GLC GLC GLC 0.01777 0.41734 4.65116
60 3R1V AZB 0.04395 0.4142 4.65116
61 2BME GNP 0.009717 0.40621 4.83871
62 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.003509 0.43248 4.97925
63 1ICP FMN 0.006738 0.40791 4.98339
64 1TI7 NAP 0.02381 0.40413 5.31561
65 3HQP ATP 0.007041 0.406 5.64784
66 4J24 EST 0.027 0.40319 5.98007
67 3OLL EST 0.03134 0.40235 5.98007
68 1YYE 196 0.02917 0.40167 5.98007
69 3FAL REA 0.01208 0.40563 6.01504
70 3RUG DB6 0.004901 0.44289 6.06061
71 1GSA GSH 0.03513 0.41163 6.31229
72 3SCM LGN 0.03816 0.40718 6.53061
73 3KRU FMN 0.002979 0.43954 6.64452
74 5VEO AMP 0.005467 0.42972 6.64452
75 1W96 S1A 0.02898 0.40187 6.64452
76 2E3N 6CM 0.01424 0.41014 6.66667
77 2CKM AA7 0.00727 0.4573 6.97674
78 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.02089 0.41724 7.11297
79 2VDY HCY 0.02503 0.40326 7.30897
80 3AQT RCO 0.01455 0.40356 7.6412
81 1X0P FAD 0.04384 0.40834 8.39161
82 5N8V KZZ 0.02266 0.40812 8.69565
83 3WCA FPS 0.01405 0.42782 9.63455
84 1M2Z DEX 0.01462 0.41459 10.5058
85 1YJQ NAP 0.01069 0.44292 10.6312
86 4RPL FAD 0.03191 0.43219 11.2957
87 4RPL 3UC 0.03909 0.42709 11.2957
88 2HT6 GDP 0.008983 0.4042 11.4943
89 4IBF 1D5 0.005758 0.42464 11.6279
90 2VUT NAD 0.02288 0.40292 13.9535
91 1RDT L79 0.01602 0.4115 17.3913
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