Receptor
PDB id Resolution Class Description Source Keywords
3COZ 2 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 2.0 ANG RESOLUTION- IN COMPLEX WITH SULPHONAMI NHIBITOR 4 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
54H A:401;
B:402;
Valid;
Valid;
none;
none;
Kd = 2.7 uM
445.451 C15 H23 N7 O7 S CC(C)...
EOH A:710;
A:712;
A:713;
A:714;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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...
SO4 A:704;
B:703;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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: 54H; Similar ligands found: 258
No: Ligand ECFP6 Tc MDL keys Tc
1 54H 1 1
2 VMS 1 1
3 TSB 0.865854 0.963855
4 A5A 0.851852 0.97561
5 LSS 0.802326 0.964706
6 53H 0.8 0.987952
7 SSA 0.797619 0.918605
8 52H 0.788235 0.987952
9 DSZ 0.781609 0.918605
10 5CA 0.77907 0.918605
11 LEU LMS 0.764045 0.953488
12 NSS 0.761364 0.918605
13 NVA LMS 0.752809 0.909091
14 KAA 0.736264 0.88764
15 GSU 0.736264 0.918605
16 G5A 0.729412 0.918605
17 8X1 0.7 0.88764
18 5AS 0.698795 0.918605
19 YSA 0.697917 0.918605
20 P5A 0.663158 0.877778
21 8PZ 0.653061 0.918605
22 LMS 0.646341 0.951219
23 WSA 0.644231 0.929412
24 5AL 0.602151 0.821429
25 8Q2 0.592593 0.88764
26 4YB 0.590476 0.897727
27 SON 0.577778 0.781609
28 8QN 0.571429 0.821429
29 AMP 0.569767 0.785714
30 A 0.569767 0.785714
31 649 0.568807 0.877778
32 ABM 0.568182 0.788235
33 AHX 0.56 0.775281
34 9ZD 0.555556 0.825581
35 BA3 0.555556 0.788235
36 9ZA 0.555556 0.825581
37 CA0 0.554348 0.790698
38 A2D 0.550562 0.788235
39 AP5 0.549451 0.788235
40 B4P 0.549451 0.788235
41 5X8 0.548387 0.697674
42 3DH 0.546512 0.705882
43 DAL AMP 0.545455 0.8
44 SRA 0.545455 0.811765
45 TXA 0.543689 0.802326
46 AN2 0.543478 0.8
47 SRP 0.540816 0.781609
48 AOC 0.539326 0.705882
49 AP2 0.538462 0.761364
50 A12 0.538462 0.761364
51 AU1 0.537634 0.790698
52 ADX 0.537634 0.904762
53 M33 0.537634 0.8
54 XYA 0.5375 0.702381
55 ADN 0.5375 0.702381
56 RAB 0.5375 0.702381
57 5CD 0.536585 0.690476
58 ADP 0.532609 0.788235
59 2VA 0.531915 0.75
60 9K8 0.528846 0.787234
61 AT4 0.526882 0.802326
62 5FA 0.526316 0.788235
63 PRX 0.526316 0.770115
64 AQP 0.526316 0.788235
65 GAP 0.525773 0.770115
66 5N5 0.52439 0.682353
67 XAH 0.523364 0.75
68 MTA 0.523256 0.705882
69 SLU 0.521008 0.908046
70 SA8 0.520833 0.652174
71 PAJ 0.519608 0.806818
72 AMO 0.519608 0.781609
73 A4D 0.518072 0.702381
74 EP4 0.517647 0.709302
75 HEJ 0.515789 0.788235
76 ACP 0.515789 0.770115
77 A3T 0.515789 0.72619
78 ATP 0.515789 0.788235
79 50T 0.515789 0.758621
80 NB8 0.514286 0.775281
81 ME8 0.514286 0.769231
82 DTA 0.511628 0.717647
83 M2T 0.511628 0.732558
84 APC 0.510417 0.761364
85 APR 0.510417 0.788235
86 AR6 0.510417 0.788235
87 SAM 0.510204 0.673913
88 ANP 0.510204 0.790698
89 SMM 0.51 0.688172
90 7MD 0.509091 0.75
91 SAP 0.505155 0.813953
92 AGS 0.505155 0.813953
93 ADV 0.505155 0.761364
94 ADP PO3 0.505155 0.785714
95 RBY 0.505155 0.761364
96 AD9 0.505155 0.770115
97 4AD 0.504854 0.772727
98 LAD 0.504762 0.747253
99 SAI 0.5 0.655556
100 PTJ 0.5 0.816092
101 SAH 0.5 0.681818
102 SFG 0.5 0.666667
103 3OD 0.5 0.811765
104 DLL 0.5 0.8
105 48N 0.495575 0.775281
106 OAD 0.495238 0.811765
107 3UK 0.495238 0.790698
108 OOB 0.495146 0.8
109 S7M 0.49505 0.673913
110 T99 0.494949 0.802326
111 ACQ 0.494949 0.770115
112 TAT 0.494949 0.802326
113 6RE 0.494505 0.641304
114 PR8 0.490566 0.73913
115 A1R 0.490385 0.744444
116 EEM 0.49 0.638298
117 YAP 0.486239 0.772727
118 FA5 0.486239 0.781609
119 FYA 0.485981 0.758621
120 1ZZ 0.485981 0.75
121 00A 0.485714 0.764045
122 A22 0.485437 0.77907
123 MAP 0.485437 0.772727
124 ALF ADP 0.485149 0.733333
125 ADP ALF 0.485149 0.733333
126 ATF 0.485149 0.761364
127 J7C 0.483871 0.648352
128 A3N 0.483871 0.659091
129 7MC 0.482759 0.752688
130 YLP 0.482456 0.734043
131 MYR AMP 0.481481 0.731183
132 9X8 0.481132 0.813953
133 25A 0.480769 0.788235
134 5SV 0.480769 0.736264
135 VO4 ADP 0.480392 0.77907
136 6YZ 0.480392 0.770115
137 ADP VO4 0.480392 0.77907
138 A3S 0.479167 0.697674
139 S4M 0.478723 0.635417
140 GJV 0.478723 0.634409
141 9SN 0.477064 0.755556
142 WAQ 0.476636 0.764045
143 B5V 0.476636 0.781609
144 A3R 0.47619 0.744444
145 ADQ 0.47619 0.770115
146 0UM 0.47619 0.645161
147 MAO 0.473684 0.698925
148 NEC 0.473118 0.662791
149 DSH 0.473118 0.648352
150 B5Y 0.472727 0.793103
151 B5M 0.472727 0.793103
152 SXZ 0.472222 0.711111
153 YLB 0.470085 0.734043
154 YLC 0.470085 0.75
155 SO8 0.47 0.72093
156 GA7 0.469027 0.761364
157 ARG AMP 0.469027 0.705263
158 ZAS 0.467391 0.681818
159 K15 0.46729 0.631579
160 ADP BMA 0.46729 0.75
161 NAX 0.465517 0.73913
162 TAD 0.464912 0.766667
163 AMP DBH 0.464286 0.730337
164 TYR AMP 0.464286 0.752809
165 A7D 0.463918 0.689655
166 F2R 0.46281 0.715789
167 TXE 0.461538 0.764045
168 TYM 0.461538 0.781609
169 LAQ 0.46087 0.769231
170 7C5 0.460177 0.707865
171 MHZ 0.459184 0.645833
172 JB6 0.458716 0.784091
173 BIS 0.458716 0.744444
174 62X 0.457944 0.652632
175 5AD 0.457831 0.658537
176 A3G 0.457447 0.689655
177 LPA AMP 0.456897 0.75
178 4UU 0.45614 0.772727
179 25L 0.454545 0.77907
180 AYB 0.454545 0.726316
181 4UW 0.452991 0.766667
182 6V0 0.452991 0.755556
183 TXD 0.452991 0.764045
184 NXX 0.452991 0.781609
185 DND 0.452991 0.781609
186 GTA 0.452174 0.75
187 DQV 0.452174 0.8
188 4UV 0.451327 0.772727
189 A A 0.449541 0.767442
190 OMR 0.449153 0.741935
191 AF3 ADP 3PG 0.449153 0.728261
192 AHZ 0.448276 0.75
193 EO7 0.447917 0.906977
194 COD 0.447154 0.765957
195 YLA 0.446281 0.715789
196 AP0 0.445378 0.755556
197 CNA 0.442623 0.781609
198 VRT 0.441176 0.685393
199 YLY 0.440945 0.726316
200 3AM 0.44086 0.752941
201 NAI 0.440678 0.764045
202 GEK 0.439252 0.696629
203 IOT 0.438017 0.708333
204 Y3J 0.436782 0.623529
205 3NZ 0.436364 0.696629
206 7D7 0.435294 0.639535
207 7D5 0.434783 0.715909
208 G3A 0.434783 0.755556
209 T5A 0.434426 0.734043
210 ATP A A A 0.433628 0.776471
211 A5D 0.431373 0.717647
212 NVA 2AD 0.431373 0.677778
213 AR6 AR6 0.431034 0.767442
214 G5P 0.431034 0.755556
215 AFH 0.431034 0.728261
216 D3Y 0.429907 0.681818
217 A4P 0.429752 0.701031
218 KB1 0.428571 0.62766
219 UP5 0.428571 0.772727
220 A3P 0.428571 0.785714
221 A2P 0.428571 0.77381
222 A3D 0.428571 0.811765
223 KH3 0.42735 0.625
224 S8M 0.425926 0.696629
225 NAD 0.424 0.8
226 AMP NAD 0.424 0.77907
227 NAQ 0.423077 0.795455
228 594 0.421875 0.804124
229 BT5 0.420635 0.726316
230 N0B 0.419847 0.715789
231 AAT 0.419048 0.634409
232 80F 0.417323 0.734043
233 3AD 0.41573 0.690476
234 2AM 0.414894 0.744186
235 4TA 0.412698 0.723404
236 139 0.41129 0.73913
237 ADJ 0.41129 0.705263
238 UPA 0.409836 0.764045
239 4TC 0.409836 0.755556
240 V3L 0.409524 0.788235
241 6IA 0.409524 0.747253
242 DZD 0.409449 0.747253
243 BS5 0.408 0.770833
244 2A5 0.407767 0.730337
245 Z5A 0.406015 0.71875
246 FB0 0.405797 0.707071
247 PPS 0.40566 0.882353
248 NAE 0.40458 0.793103
249 7D3 0.40404 0.719101
250 ATR 0.403846 0.764706
251 PAP 0.403846 0.776471
252 NAJ PZO 0.403101 0.755556
253 CC5 0.402299 0.698795
254 OVE 0.402062 0.758621
255 7D4 0.401961 0.719101
256 2SA 0.401869 0.761364
257 A6D 0.401786 0.684783
258 BTX 0.401575 0.734043
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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