Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
52H A:401;
B:402;
Valid;
Valid;
none;
none;
Kd = 0.125 uM
460.462 C16 H24 N6 O8 S CC(C)...
EOH A:709;
B:710;
Invalid;
Invalid;
none;
none;
submit data
46.068 C2 H6 O CCO
GOL A:707;
A:708;
Invalid;
Invalid;
none;
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 = 75 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 = 670 uM 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 = 75 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 = 670 uM 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 = 75 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 = 670 uM 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 (2D)
Ligand no: 1; Ligand: 52H; Similar ligands found: 303
No: Ligand ECFP6 Tc MDL keys Tc
1 52H 1 1
2 53H 0.821429 1
3 A5A 0.807229 0.963855
4 TSB 0.8 0.952381
5 54H 0.788235 0.987952
6 VMS 0.788235 0.987952
7 SSA 0.776471 0.908046
8 LSS 0.761364 0.953488
9 5CA 0.758621 0.908046
10 NVA LMS 0.752809 0.898876
11 DSZ 0.741573 0.908046
12 NSS 0.741573 0.908046
13 G5A 0.729412 0.908046
14 GSU 0.717391 0.908046
15 KAA 0.717391 0.877778
16 5AS 0.698795 0.908046
17 8X1 0.681319 0.877778
18 YSA 0.680412 0.908046
19 LMS 0.646341 0.939759
20 P5A 0.645833 0.868132
21 8PZ 0.636364 0.908046
22 WSA 0.628571 0.918605
23 B1U 0.613861 0.858696
24 8Q2 0.592593 0.877778
25 4YB 0.590476 0.88764
26 SON 0.577778 0.772727
27 LEU LMS 0.57 0.876405
28 AMP 0.569767 0.776471
29 A 0.569767 0.776471
30 649 0.568807 0.868132
31 5AL 0.568421 0.811765
32 45A 0.568182 0.77907
33 ABM 0.568182 0.77907
34 PAJ 0.565657 0.818182
35 AMP MG 0.563218 0.764706
36 QA7 0.561224 0.825581
37 AHX 0.56 0.766667
38 CA0 0.554348 0.781609
39 8LE 0.552083 0.847059
40 A2D 0.550562 0.77907
41 KG4 0.548387 0.781609
42 3DH 0.546512 0.697674
43 SRA 0.545455 0.802326
44 8LQ 0.545455 0.793103
45 PTJ 0.543689 0.827586
46 TXA 0.543689 0.793103
47 8LH 0.540816 0.793103
48 9ZA 0.54 0.816092
49 9ZD 0.54 0.816092
50 8QN 0.54 0.811765
51 AOC 0.539326 0.697674
52 AP2 0.538462 0.752809
53 A12 0.538462 0.752809
54 BA3 0.538462 0.77907
55 AU1 0.537634 0.781609
56 M33 0.537634 0.790698
57 ADX 0.537634 0.894118
58 XYA 0.5375 0.694118
59 RAB 0.5375 0.694118
60 ADN 0.5375 0.694118
61 5CD 0.536585 0.682353
62 V2G 0.536082 0.766667
63 SLU 0.533898 0.897727
64 ADP 0.532609 0.77907
65 B4P 0.532609 0.77907
66 AP5 0.532609 0.77907
67 5X8 0.531915 0.689655
68 DAL AMP 0.53 0.790698
69 ADP BEF 0.526882 0.776471
70 ADP MG 0.526882 0.776471
71 AN2 0.526882 0.790698
72 AT4 0.526882 0.793103
73 PRX 0.526316 0.761364
74 GAP 0.525773 0.761364
75 SRP 0.525253 0.772727
76 5N5 0.52439 0.674419
77 XAH 0.523364 0.741935
78 AMO 0.519608 0.772727
79 A4D 0.518072 0.694118
80 EP4 0.517647 0.701149
81 50T 0.515789 0.75
82 HEJ 0.515789 0.77907
83 ACP 0.515789 0.761364
84 ATP 0.515789 0.77907
85 9K8 0.514286 0.778947
86 NB8 0.514286 0.766667
87 M2T 0.511628 0.724138
88 DTA 0.511628 0.709302
89 5FA 0.510417 0.77907
90 APR 0.510417 0.77907
91 APC 0.510417 0.752809
92 AR6 0.510417 0.77907
93 AQP 0.510417 0.77907
94 ANP 0.510204 0.781609
95 MTA 0.505747 0.697674
96 APC MG 0.505155 0.758621
97 ADV 0.505155 0.752809
98 AGS 0.505155 0.804598
99 ATP MG 0.505155 0.776471
100 RBY 0.505155 0.752809
101 ADP PO3 0.505155 0.776471
102 SA8 0.505155 0.645161
103 AD9 0.505155 0.761364
104 4AD 0.504854 0.764045
105 ME8 0.5 0.76087
106 ANP MG 0.5 0.790698
107 ATF 0.5 0.752809
108 JNT 0.5 0.761364
109 H1Q 0.5 0.767442
110 BEF ADP 0.5 0.758621
111 DLL 0.5 0.790698
112 48N 0.495575 0.766667
113 7MD 0.495495 0.741935
114 OAD 0.495238 0.802326
115 3UK 0.495238 0.781609
116 OOB 0.495146 0.790698
117 QXP 0.495146 0.831461
118 T99 0.494949 0.793103
119 TAT 0.494949 0.793103
120 ACQ 0.494949 0.761364
121 6RE 0.494505 0.634409
122 9SN 0.490741 0.747253
123 LAD 0.490566 0.73913
124 3OD 0.485981 0.802326
125 1ZZ 0.485981 0.741935
126 BIS 0.485981 0.736264
127 00A 0.485714 0.755556
128 MAP 0.485437 0.764045
129 A22 0.485437 0.770115
130 VO4 ADP 0.485149 0.761364
131 ALF ADP 0.485149 0.725275
132 SAH 0.484848 0.674157
133 A3T 0.484536 0.717647
134 SFG 0.484536 0.659091
135 J7C 0.483871 0.641304
136 A3N 0.483871 0.651685
137 COD 0.483333 0.776596
138 7MC 0.482759 0.744681
139 NWW 0.482353 0.642857
140 MYR AMP 0.481481 0.723404
141 9X8 0.481132 0.804598
142 5SV 0.480769 0.728261
143 25A 0.480769 0.77907
144 SMM 0.480392 0.680851
145 6YZ 0.480392 0.761364
146 S7M 0.480392 0.666667
147 SAM 0.48 0.666667
148 A7D 0.479167 0.681818
149 S4M 0.478723 0.628866
150 GJV 0.478723 0.62766
151 AMP DBH 0.477477 0.722222
152 B5V 0.476636 0.772727
153 PR8 0.476636 0.731183
154 WAQ 0.476636 0.755556
155 ADQ 0.47619 0.761364
156 A1R 0.47619 0.736264
157 HQG 0.475728 0.770115
158 EEM 0.475248 0.631579
159 MAO 0.473684 0.691489
160 NEC 0.473118 0.655172
161 DSH 0.473118 0.641304
162 B5Y 0.472727 0.784091
163 FA5 0.472727 0.772727
164 B5M 0.472727 0.784091
165 FYA 0.472222 0.75
166 JB6 0.472222 0.775281
167 SAI 0.47 0.648352
168 YLP 0.469565 0.726316
169 ARG AMP 0.469027 0.697917
170 ZAS 0.467391 0.674157
171 QXG 0.46729 0.822222
172 ADP BMA 0.46729 0.741573
173 OZV 0.466667 0.77907
174 A3S 0.463918 0.689655
175 R2V 0.462963 0.831461
176 A3R 0.462264 0.736264
177 0UM 0.462264 0.638298
178 NWQ 0.461538 0.647059
179 ALF ADP 3PG 0.461538 0.72043
180 LAQ 0.46087 0.76087
181 7C5 0.460177 0.7
182 KMQ 0.459459 0.772727
183 MHZ 0.459184 0.639175
184 SXZ 0.458716 0.703297
185 5AD 0.457831 0.650602
186 YLB 0.457627 0.726316
187 YLC 0.457627 0.741935
188 A3G 0.457447 0.681818
189 LPA AMP 0.456897 0.741935
190 4UU 0.45614 0.764045
191 GA7 0.45614 0.752809
192 25L 0.454545 0.770115
193 K15 0.453704 0.625
194 4UW 0.452991 0.758242
195 DQV 0.452174 0.790698
196 TAD 0.452174 0.758242
197 4UV 0.451327 0.764045
198 F2R 0.45082 0.708333
199 AF3 ADP 3PG 0.449153 0.72043
200 TXE 0.449153 0.755556
201 TYM 0.449153 0.772727
202 OMR 0.449153 0.734043
203 RUZ 0.448598 0.885057
204 AHZ 0.448276 0.741935
205 EO7 0.447917 0.896552
206 A5D 0.445545 0.709302
207 KOY 0.444444 0.704545
208 62X 0.444444 0.645833
209 AFH 0.443478 0.72043
210 AYB 0.442623 0.71875
211 N5O 0.442105 0.651685
212 RRW 0.441441 0.91954
213 3AM 0.44086 0.744186
214 6V0 0.440678 0.747253
215 TXD 0.440678 0.755556
216 NAX 0.440678 0.731183
217 DND 0.440678 0.772727
218 2VA 0.44 0.741176
219 GTA 0.439655 0.741935
220 GEK 0.439252 0.688889
221 V47 0.438095 0.686047
222 IOT 0.438017 0.701031
223 Y3J 0.436782 0.616279
224 J4G 0.436364 0.764045
225 YLA 0.434426 0.708333
226 ATP A 0.433628 0.767442
227 ATP A A A 0.433628 0.767442
228 NAD TDB 0.433333 0.77907
229 AP0 0.433333 0.747253
230 NAD IBO 0.433333 0.77907
231 N5A 0.43299 0.629214
232 NVA 2AD 0.431373 0.67033
233 AR6 AR6 0.431034 0.758621
234 CNA 0.430894 0.772727
235 A2P 0.428571 0.764706
236 A3P 0.428571 0.776471
237 RSN 0.428571 0.875
238 NAI 0.428571 0.755556
239 A3D 0.428571 0.802326
240 VRT 0.427184 0.677778
241 SO8 0.427184 0.712644
242 K2K 0.423423 0.617021
243 3NZ 0.423423 0.688889
244 T5A 0.422764 0.726316
245 G3A 0.422414 0.747253
246 594 0.421875 0.795918
247 L3W 0.421488 0.772727
248 K3K 0.421053 0.666667
249 BT5 0.420635 0.71875
250 DZD 0.420635 0.73913
251 7D5 0.419355 0.707865
252 AAT 0.419048 0.62766
253 G5P 0.418803 0.747253
254 7D7 0.418605 0.632184
255 YLY 0.418605 0.71875
256 6MZ 0.418367 0.767442
257 KYE 0.417391 0.618557
258 80F 0.417323 0.726316
259 D3Y 0.416667 0.674157
260 KY2 0.416667 0.614583
261 UP5 0.416667 0.764045
262 FB0 0.416058 0.7
263 KB1 0.415929 0.621053
264 3AD 0.41573 0.682353
265 D4F 0.415385 0.741935
266 KXW 0.415254 0.62766
267 KH3 0.415254 0.618557
268 2AM 0.414894 0.735632
269 A6D 0.414414 0.677419
270 K3E 0.413793 0.659341
271 S8M 0.412844 0.688889
272 4TA 0.412698 0.715789
273 NAD 0.412698 0.790698
274 AMP NAD 0.412698 0.770115
275 NAQ 0.412214 0.786517
276 HZ2 0.411765 0.631579
277 ADJ 0.41129 0.697917
278 4TC 0.409836 0.747253
279 UPA 0.409836 0.755556
280 NX8 0.409524 0.617021
281 V3L 0.409524 0.77907
282 6IA 0.409524 0.73913
283 KYB 0.409091 0.614583
284 U4Y 0.408333 0.67033
285 67D 0.408 0.866667
286 BS5 0.408 0.762887
287 A4P 0.406504 0.693878
288 PPS 0.40566 0.872093
289 HY8 0.404959 0.631579
290 EU9 0.404959 0.663265
291 NAE 0.40458 0.784091
292 ATR 0.403846 0.755814
293 PAP 0.403846 0.767442
294 RRB 0.403361 0.875
295 NAJ PZO 0.403101 0.747253
296 CC5 0.402299 0.690476
297 OVE 0.402062 0.75
298 2SA 0.401869 0.752809
299 BTX 0.401575 0.726316
300 COA FLC 0.401515 0.757895
301 139 0.4 0.731183
302 DCA 0.4 0.75
303 ETB 0.4 0.757895
Similar Ligands (3D)
Ligand no: 1; Ligand: 52H; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MSP 0.8993
2 MOD 0.8788
3 L3U 0.8617
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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