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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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 5OCJ - 9SW C21 H41 O6 P CCCCCCCCCC....
4 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 5OCJ - 9SW C21 H41 O6 P CCCCCCCCCC....
4 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 5OCJ - 9SW C21 H41 O6 P CCCCCCCCCC....
4 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 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 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 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 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR 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 with APoc: 156
This union binding pocket(no: 1) in the query (biounit: 4qek.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3RET SAL None
2 3RET PYR None
3 3RS8 ALA TRP LEU PHE GLU ALA 0.996678
4 5CX8 TG6 1.3289
5 2JFZ 003 1.56863
6 2JFZ DGL 1.56863
7 1ZDT PEF 1.65975
8 3GF4 FAD 1.66113
9 3GF4 U5P 1.66113
10 3GF4 UPG 1.66113
11 3AHQ FAD 1.66113
12 1TMX HGX 1.70648
13 3VWX GSH 1.8018
14 1W2D 4IP 1.88679
15 5WGQ EST 1.91571
16 5DX3 EST 1.91571
17 5WGD EST 1.91571
18 2UV4 AMP 1.97368
19 3LDW IPE 1.99336
20 3QCJ NX4 1.99336
21 3KH5 ADP 2.14286
22 3KH5 AMP 2.14286
23 4QWT ACD 2.15517
24 2CB3 MLD 2.28571
25 1I2B UPG 2.32558
26 1I2B USQ 2.32558
27 1I2B NAD 2.32558
28 4ZBR NPS 2.32558
29 1DLJ UGA 2.32558
30 2JC9 ADN 2.32558
31 2QA8 GEN 2.32558
32 5OCS FMN 2.32558
33 4MG8 27J 2.35294
34 2AMV BIN 2.3753
35 4TV1 36M 2.39044
36 3UUD EST 2.39044
37 5DRB 5FJ 2.4055
38 3MPI GRA 2.51889
39 4RHP PEF 2.55319
40 4M8E 29V 2.5974
41 4XRZ SI6 2.65781
42 4KCF AKM 2.65781
43 3FRQ ERY 2.65781
44 3H2K BOG 2.65781
45 2Q3R FMN 2.65781
46 1BUC CAA 2.65781
47 1VYP FMN 2.65781
48 1VYP TNF 2.65781
49 4F06 PHB 2.65781
50 1ZPD CIT 2.65781
51 1KQB FMN 2.76498
52 2QE4 JJ3 2.82258
53 4FDV 0UK 2.87081
54 4COL DTP 2.91859
55 3HDY GDU 2.99003
56 3HDY FDA 2.99003
57 1GNI OLA 2.99003
58 3HDY FAD 2.99003
59 5H62 UDP 2.99003
60 3D9F N6C 2.99003
61 3D9F FAD 2.99003
62 2Q1H AS4 3.2
63 1Z41 FMN 3.32226
64 1Z48 FMN 3.32226
65 1Z44 FMN 3.32226
66 1Z42 FMN 3.32226
67 2HI4 BHF 3.32226
68 5MBC FMN 3.32226
69 5UAS 83Y BDP 83Y GCD 3.32226
70 3DER ALA LYS 3.32226
71 1YP0 PEF 3.34728
72 1QFT HSM 3.42857
73 2EV1 OLA 3.6036
74 4I90 CHT 3.65448
75 2P1C GG3 3.65448
76 2GSU AMP 3.65448
77 3ATY FMN 3.65448
78 1FNN ADP 3.65448
79 3ET3 ET1 3.76712
80 3T03 3T0 3.87324
81 1OW4 2AN 3.87597
82 5K7H IVC 3.8961
83 5G3N X28 3.93701
84 2P4Y C03 3.97112
85 5MW4 5JU 3.98671
86 5BNW 12V 3.98671
87 3HF3 FMN 4.01146
88 3H0A 9RA 4.04412
89 4DSG UDP 4.31894
90 4DSG FAD 4.31894
91 4A3U FMN 4.31894
92 1LCF OXL 4.31894
93 3GN8 DEX 4.41767
94 2PS1 PRP 4.42478
95 2PS1 ORO 4.42478
96 4YH2 GSH 4.5045
97 6F97 FAD 4.65116
98 1UH4 GLC GLC GLC 4.65116
99 3R1V AZB 4.65116
100 3JRX S1A 4.65116
101 3GFZ FMN 4.65116
102 2BME GNP 4.83871
103 3MMG GLU THR VAL ARG PHE GLN SER ASP 4.97925
104 2RH1 CLR 4.98339
105 1ICP FMN 4.98339
106 1T0S BML 4.98339
107 5O74 GDP 5
108 1TI7 NAP 5.31561
109 4WUJ FMN 5.44218
110 3HQP ATP 5.64784
111 6F30 UD1 5.64784
112 2YJD YJD 5.98007
113 4J24 EST 5.98007
114 3OLL EST 5.98007
115 5WS9 ATP 5.98007
116 1YYE 196 5.98007
117 1U3R 338 5.98007
118 3FAL REA 6.01504
119 3RUG DB6 6.06061
120 3SCM LGN 6.53061
121 3KRU FMN 6.64452
122 5VEO AMP 6.64452
123 5N9T 8QQ 6.64452
124 4L1F COS 6.64452
125 1W96 S1A 6.64452
126 2E3N 6CM 6.66667
127 2CKM AA7 6.97674
128 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 7.11297
129 2VDY HCY 7.30897
130 5UWA 8ND 7.38916
131 3AQT RCO 7.6412
132 4U8P FDA 7.6412
133 4U8P UDP 7.6412
134 1X0P FAD 8.39161
135 4BNU 9KQ 8.55019
136 5LGD PLM 8.63787
137 5N8V KZZ 8.69565
138 4UNR QZE 9.04762
139 3WCA FPS 9.63455
140 4EU7 CIT 10.299
141 4EU7 COA 10.299
142 1M2Z DEX 10.5058
143 4F4S EFO 10.5263
144 1YJQ NAP 10.6312
145 3RY9 1CA 10.6312
146 4R2M ANP 10.7595
147 4V1T ADP 10.9375
148 4RPL FAD 11.2957
149 4RPL 3UC 11.2957
150 5M37 9SZ 11.3043
151 2HT6 GDP 11.4943
152 4IBF 1D5 11.6279
153 5LWY OLB 12.605
154 5LWY OLA 12.605
155 2VUT NAD 13.9535
156 1RDT L79 17.3913
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