Receptor
PDB id Resolution Class Description Source Keywords
3COY 2.03 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 2.05 ANG RESOLUTION- IN COMPLEX WITH SULPHONAI NHIBITOR 3 MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN ATP-BINDING MAGNESIUM MEBINDING NUCLEOTIDE-BINDING
Ref.: INHIBITION OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENA SYNTHETASE BY ANALOGUES OF THE REACTION INTERMEDIAT CHEMBIOCHEM V. 9 2606 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
53H A:301;
B:302;
 Valid;
Valid;
 none;
none;
 Kd = 0.96 uM
459.477 C16 H25 N7 O7 S CC(C)...
EOH A:710;
A:711;
B:712;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
46.068 C2 H6 O CCO
GOL A:709;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3COW 1.8 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 1.8 ANG RESOLUTION- IN COMPLEX WITH SULPHONAMI NHIBITOR 2 MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN ATP-BINDING MAGNESIUM MEBINDING NUCLEOTIDE-BINDING
Ref.: INHIBITION OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENA SYNTHETASE BY ANALOGUES OF THE REACTION INTERMEDIAT CHEMBIOCHEM V. 9 2606 2008
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 53H; Similar ligands found: 248
No: Ligand ECFP6 Tc MDL keys Tc
1 53H 1 1
2 52H 0.821429 1
3 A5A 0.819277 0.963855
4 SSA 0.809524 0.908046
5 54H 0.8 0.987952
6 VMS 0.8 0.987952
7 TSB 0.790698 0.952381
8 LSS 0.772727 0.953488
9 5CA 0.770115 0.908046
10 DSZ 0.752809 0.908046
11 NVA LMS 0.744444 0.898876
12 LEU LMS 0.736264 0.942529
13 NSS 0.733333 0.908046
14 GSU 0.728261 0.908046
15 KAA 0.728261 0.877778
16 G5A 0.72093 0.908046
17 YSA 0.690722 0.908046
18 5AS 0.690476 0.908046
19 8X1 0.673913 0.877778
20 8PZ 0.646465 0.908046
21 P5A 0.639175 0.868132
22 LMS 0.638554 0.939759
23 WSA 0.638095 0.918605
24 8Q2 0.601852 0.877778
25 4YB 0.584906 0.88764
26 5AL 0.578947 0.811765
27 649 0.577982 0.868132
28 SON 0.571429 0.772727
29 AHX 0.57 0.766667
30 A 0.563218 0.776471
31 AMP 0.563218 0.776471
32 ABM 0.561798 0.77907
33 SRP 0.55102 0.772727
34 CA0 0.548387 0.781609
35 A2D 0.544444 0.77907
36 5X8 0.542553 0.689655
37 SLU 0.542373 0.897727
38 3DH 0.54023 0.697674
39 SRA 0.539326 0.802326
40 TXA 0.538462 0.793103
41 AN2 0.537634 0.790698
42 5N5 0.536585 0.674419
43 9ZD 0.534653 0.816092
44 8QN 0.534653 0.811765
45 9ZA 0.534653 0.816092
46 AOC 0.533333 0.697674
47 BA3 0.532609 0.77907
48 A12 0.532609 0.752809
49 AP2 0.532609 0.752809
50 ADX 0.531915 0.894118
51 M33 0.531915 0.790698
52 AU1 0.531915 0.781609
53 ADN 0.530864 0.694118
54 XYA 0.530864 0.694118
55 RAB 0.530864 0.694118
56 5CD 0.53012 0.682353
57 PAJ 0.529412 0.818182
58 AP5 0.526882 0.77907
59 B4P 0.526882 0.77907
60 ADP 0.526882 0.77907
61 DAL AMP 0.524752 0.790698
62 9K8 0.52381 0.778947
63 PTJ 0.52381 0.827586
64 AT4 0.521277 0.793103
65 PRX 0.520833 0.761364
66 GAP 0.520408 0.761364
67 XAH 0.518519 0.741935
68 SA8 0.515464 0.645161
69 AMO 0.514563 0.772727
70 A4D 0.511905 0.694118
71 EP4 0.511628 0.701149
72 HEJ 0.510417 0.77907
73 50T 0.510417 0.75
74 ATP 0.510417 0.77907
75 ACP 0.510417 0.761364
76 NB8 0.509434 0.766667
77 ME8 0.509434 0.76087
78 M2T 0.505747 0.724138
79 DTA 0.505747 0.709302
80 AQP 0.505155 0.77907
81 5FA 0.505155 0.77907
82 APR 0.505155 0.77907
83 AR6 0.505155 0.77907
84 APC 0.505155 0.752809
85 ANP 0.50505 0.781609
86 RBY 0.5 0.752809
87 ADV 0.5 0.752809
88 AD9 0.5 0.761364
89 LAD 0.5 0.73913
90 MTA 0.5 0.697674
91 SAP 0.5 0.804598
92 AGS 0.5 0.804598
93 4AD 0.5 0.764045
94 ADP PO3 0.5 0.776471
95 DLL 0.495238 0.790698
96 ATF 0.49505 0.752809
97 SAI 0.494949 0.648352
98 SAH 0.494949 0.674157
99 SFG 0.494845 0.659091
100 7MD 0.491071 0.741935
101 OAD 0.490566 0.802326
102 3UK 0.490566 0.781609
103 OOB 0.490385 0.790698
104 S7M 0.490196 0.666667
105 SMM 0.490196 0.680851
106 TAT 0.49 0.793103
107 ACQ 0.49 0.761364
108 T99 0.49 0.793103
109 SAM 0.49 0.666667
110 A3S 0.489583 0.689655
111 6RE 0.48913 0.634409
112 9SN 0.486239 0.747253
113 EEM 0.485149 0.631579
114 FA5 0.481818 0.772727
115 YAP 0.481818 0.764045
116 3OD 0.481481 0.802326
117 1ZZ 0.481481 0.741935
118 FYA 0.481481 0.75
119 00A 0.481132 0.755556
120 A22 0.480769 0.770115
121 MAP 0.480769 0.764045
122 ALF ADP 0.480392 0.725275
123 ADP ALF 0.480392 0.725275
124 A3T 0.479592 0.717647
125 A3N 0.478723 0.651685
126 J7C 0.478723 0.641304
127 48N 0.478261 0.766667
128 YLP 0.478261 0.726316
129 ARG AMP 0.477876 0.697917
130 MYR AMP 0.477064 0.723404
131 9X8 0.476636 0.804598
132 5SV 0.47619 0.728261
133 25A 0.47619 0.77907
134 ADP VO4 0.475728 0.770115
135 6YZ 0.475728 0.761364
136 VO4 ADP 0.475728 0.770115
137 GJV 0.473684 0.62766
138 S4M 0.473684 0.628866
139 DQV 0.473684 0.790698
140 PR8 0.472222 0.731183
141 B5V 0.472222 0.772727
142 WAQ 0.472222 0.755556
143 ADQ 0.471698 0.761364
144 0UM 0.471698 0.638298
145 A1R 0.471698 0.736264
146 MAO 0.46875 0.691489
147 B5Y 0.468468 0.784091
148 B5M 0.468468 0.784091
149 DSH 0.468085 0.641304
150 NEC 0.468085 0.655172
151 BIS 0.46789 0.736264
152 7MC 0.466102 0.744681
153 YLB 0.466102 0.726316
154 YLC 0.466102 0.741935
155 K15 0.462963 0.625
156 ADP BMA 0.462963 0.741573
157 AYB 0.46281 0.71875
158 ZAS 0.462366 0.674157
159 6V0 0.461538 0.747253
160 TYR AMP 0.460177 0.744444
161 AMP DBH 0.460177 0.722222
162 A7D 0.459184 0.681818
163 F2R 0.459016 0.708333
164 A3R 0.457944 0.736264
165 TYM 0.457627 0.772727
166 7C5 0.45614 0.7
167 COD 0.455285 0.776596
168 SXZ 0.454545 0.703297
169 MHZ 0.454545 0.639175
170 JB6 0.454545 0.775281
171 YLA 0.454545 0.708333
172 62X 0.453704 0.645833
173 A3G 0.452632 0.681818
174 5AD 0.452381 0.650602
175 SO8 0.45098 0.712644
176 25L 0.45045 0.770115
177 2VA 0.45 0.741176
178 NAX 0.449153 0.731183
179 YLY 0.448819 0.71875
180 TAD 0.448276 0.758242
181 4UV 0.447368 0.764045
182 A A 0.445455 0.758621
183 TXE 0.445378 0.755556
184 OMR 0.445378 0.734043
185 AHZ 0.444444 0.741935
186 LAQ 0.444444 0.76087
187 EO7 0.443299 0.896552
188 A5D 0.441176 0.709302
189 LPA AMP 0.440678 0.741935
190 GA7 0.439655 0.752809
191 4UU 0.439655 0.764045
192 KB1 0.4375 0.621053
193 DND 0.436975 0.772727
194 NAI 0.436975 0.755556
195 4UW 0.436975 0.758242
196 NXX 0.436975 0.772727
197 TXD 0.436975 0.755556
198 VRT 0.436893 0.677778
199 3AM 0.43617 0.744186
200 GTA 0.435897 0.741935
201 GEK 0.435185 0.688889
202 IOT 0.434426 0.701031
203 AF3 ADP 3PG 0.433333 0.72043
204 3NZ 0.432432 0.688889
205 Y3J 0.431818 0.616279
206 7D7 0.430233 0.632184
207 7D5 0.430108 0.707865
208 ATP A A A 0.429825 0.767442
209 AP0 0.429752 0.747253
210 CNA 0.427419 0.772727
211 AFH 0.42735 0.72043
212 AR6 AR6 0.42735 0.758621
213 NVA 2AD 0.427184 0.67033
214 D3Y 0.425926 0.674157
215 80F 0.425197 0.726316
216 A3P 0.424242 0.776471
217 A2P 0.424242 0.764706
218 KH3 0.423729 0.618557
219 S8M 0.422018 0.688889
220 T5A 0.419355 0.726316
221 G3A 0.418803 0.747253
222 594 0.418605 0.795918
223 BT5 0.417323 0.71875
224 N0B 0.416667 0.708333
225 BS5 0.416 0.762887
226 G5P 0.415254 0.747253
227 AAT 0.415094 0.62766
228 A3D 0.414062 0.802326
229 UP5 0.413223 0.764045
230 FB0 0.413043 0.7
231 NAJ PZO 0.410853 0.747253
232 A6D 0.410714 0.677419
233 2AM 0.410526 0.735632
234 4TA 0.409449 0.715789
235 AMP NAD 0.409449 0.770115
236 NAD 0.409449 0.790698
237 NAQ 0.409091 0.786517
238 4TC 0.406504 0.747253
239 UPA 0.406504 0.755556
240 DZD 0.40625 0.73913
241 V3L 0.40566 0.77907
242 2A5 0.403846 0.722222
243 A4P 0.403226 0.693878
244 PPS 0.401869 0.872093
245 NAE 0.401515 0.784091
246 7D3 0.4 0.711111
247 ATR 0.4 0.755814
248 PAP 0.4 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3cow.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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