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 = 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: 53H; Similar ligands found: 296
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 NSS 0.733333 0.908046
13 KAA 0.728261 0.877778
14 GSU 0.728261 0.908046
15 G5A 0.72093 0.908046
16 YSA 0.690722 0.908046
17 5AS 0.690476 0.908046
18 8X1 0.673913 0.877778
19 8PZ 0.646465 0.908046
20 P5A 0.639175 0.868132
21 LMS 0.638554 0.939759
22 WSA 0.638095 0.918605
23 B1U 0.607843 0.858696
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 LEU LMS 0.564356 0.876405
31 A 0.563218 0.776471
32 AMP 0.563218 0.776471
33 ABM 0.561798 0.77907
34 45A 0.561798 0.77907
35 AMP MG 0.556818 0.764706
36 QA7 0.555556 0.825581
37 SRP 0.55102 0.772727
38 CA0 0.548387 0.781609
39 8LE 0.546392 0.847059
40 A2D 0.544444 0.77907
41 KG4 0.542553 0.781609
42 5X8 0.542553 0.689655
43 SLU 0.542373 0.897727
44 3DH 0.54023 0.697674
45 SRA 0.539326 0.802326
46 TXA 0.538462 0.793103
47 AN2 0.537634 0.790698
48 5N5 0.536585 0.674419
49 8LH 0.535354 0.793103
50 9ZD 0.534653 0.816092
51 9ZA 0.534653 0.816092
52 8QN 0.534653 0.811765
53 AOC 0.533333 0.697674
54 AP2 0.532609 0.752809
55 BA3 0.532609 0.77907
56 A12 0.532609 0.752809
57 M33 0.531915 0.790698
58 ADX 0.531915 0.894118
59 AU1 0.531915 0.781609
60 RAB 0.530864 0.694118
61 ADN 0.530864 0.694118
62 XYA 0.530864 0.694118
63 V2G 0.530612 0.766667
64 5CD 0.53012 0.682353
65 PAJ 0.529412 0.818182
66 B4P 0.526882 0.77907
67 AP5 0.526882 0.77907
68 ADP 0.526882 0.77907
69 DAL AMP 0.524752 0.790698
70 8LQ 0.524752 0.793103
71 9K8 0.52381 0.778947
72 PTJ 0.52381 0.827586
73 ADP MG 0.521277 0.776471
74 AT4 0.521277 0.793103
75 ADP BEF 0.521277 0.776471
76 PRX 0.520833 0.761364
77 GAP 0.520408 0.761364
78 XAH 0.518519 0.741935
79 SA8 0.515464 0.645161
80 AMO 0.514563 0.772727
81 A4D 0.511905 0.694118
82 EP4 0.511628 0.701149
83 50T 0.510417 0.75
84 ATP 0.510417 0.77907
85 HEJ 0.510417 0.77907
86 ACP 0.510417 0.761364
87 ME8 0.509434 0.76087
88 NB8 0.509434 0.766667
89 M2T 0.505747 0.724138
90 DTA 0.505747 0.709302
91 APR 0.505155 0.77907
92 5FA 0.505155 0.77907
93 AQP 0.505155 0.77907
94 AR6 0.505155 0.77907
95 APC 0.505155 0.752809
96 ANP 0.50505 0.781609
97 QXP 0.504854 0.831461
98 MTA 0.5 0.697674
99 4AD 0.5 0.764045
100 LAD 0.5 0.73913
101 ADP PO3 0.5 0.776471
102 ADV 0.5 0.752809
103 RBY 0.5 0.752809
104 AD9 0.5 0.761364
105 APC MG 0.5 0.758621
106 ATP MG 0.5 0.776471
107 AGS 0.5 0.804598
108 DLL 0.495238 0.790698
109 ATF 0.49505 0.752809
110 ANP MG 0.49505 0.790698
111 BEF ADP 0.494949 0.758621
112 SAI 0.494949 0.648352
113 SAH 0.494949 0.674157
114 SFG 0.494845 0.659091
115 H1Q 0.494845 0.767442
116 7MD 0.491071 0.741935
117 3UK 0.490566 0.781609
118 OAD 0.490566 0.802326
119 OOB 0.490385 0.790698
120 SMM 0.490196 0.680851
121 S7M 0.490196 0.666667
122 SAM 0.49 0.666667
123 T99 0.49 0.793103
124 ACQ 0.49 0.761364
125 TAT 0.49 0.793103
126 A3S 0.489583 0.689655
127 6RE 0.48913 0.634409
128 9SN 0.486239 0.747253
129 EEM 0.485149 0.631579
130 FA5 0.481818 0.772727
131 FYA 0.481481 0.75
132 3OD 0.481481 0.802326
133 1ZZ 0.481481 0.741935
134 00A 0.481132 0.755556
135 JNT 0.481132 0.761364
136 A22 0.480769 0.770115
137 MAP 0.480769 0.764045
138 ALF ADP 0.480392 0.725275
139 VO4 ADP 0.480392 0.761364
140 A3T 0.479592 0.717647
141 J7C 0.478723 0.641304
142 A3N 0.478723 0.651685
143 48N 0.478261 0.766667
144 YLP 0.478261 0.726316
145 ARG AMP 0.477876 0.697917
146 MYR AMP 0.477064 0.723404
147 NWW 0.476744 0.642857
148 9X8 0.476636 0.804598
149 QXG 0.476636 0.822222
150 5SV 0.47619 0.728261
151 25A 0.47619 0.77907
152 6YZ 0.475728 0.761364
153 GJV 0.473684 0.62766
154 S4M 0.473684 0.628866
155 DQV 0.473684 0.790698
156 B5V 0.472222 0.772727
157 R2V 0.472222 0.831461
158 PR8 0.472222 0.731183
159 WAQ 0.472222 0.755556
160 0UM 0.471698 0.638298
161 A1R 0.471698 0.736264
162 RUZ 0.471698 0.885057
163 ADQ 0.471698 0.761364
164 HQG 0.471154 0.770115
165 MAO 0.46875 0.691489
166 B5M 0.468468 0.784091
167 KMQ 0.468468 0.772727
168 B5Y 0.468468 0.784091
169 DSH 0.468085 0.641304
170 NEC 0.468085 0.655172
171 BIS 0.46789 0.736264
172 7MC 0.466102 0.744681
173 YLC 0.466102 0.741935
174 YLB 0.466102 0.726316
175 K15 0.462963 0.625
176 ADP BMA 0.462963 0.741573
177 AYB 0.46281 0.71875
178 ZAS 0.462366 0.674157
179 OZV 0.462264 0.77907
180 6V0 0.461538 0.747253
181 AMP DBH 0.460177 0.722222
182 A7D 0.459184 0.681818
183 F2R 0.459016 0.708333
184 A3R 0.457944 0.736264
185 ALF ADP 3PG 0.457627 0.72043
186 TYM 0.457627 0.772727
187 NWQ 0.456522 0.647059
188 7C5 0.45614 0.7
189 COD 0.455285 0.776596
190 SXZ 0.454545 0.703297
191 YLA 0.454545 0.708333
192 MHZ 0.454545 0.639175
193 JB6 0.454545 0.775281
194 62X 0.453704 0.645833
195 A3G 0.452632 0.681818
196 5AD 0.452381 0.650602
197 SO8 0.45098 0.712644
198 25L 0.45045 0.770115
199 RRW 0.45045 0.91954
200 2VA 0.45 0.741176
201 NAX 0.449153 0.731183
202 YLY 0.448819 0.71875
203 TAD 0.448276 0.758242
204 4UV 0.447368 0.764045
205 J4G 0.445455 0.764045
206 OMR 0.445378 0.734043
207 TXE 0.445378 0.755556
208 LAQ 0.444444 0.76087
209 AHZ 0.444444 0.741935
210 EO7 0.443299 0.896552
211 N5A 0.443299 0.629214
212 A5D 0.441176 0.709302
213 KOY 0.440678 0.704545
214 LPA AMP 0.440678 0.741935
215 4UU 0.439655 0.764045
216 GA7 0.439655 0.752809
217 RSN 0.4375 0.875
218 KB1 0.4375 0.621053
219 N5O 0.4375 0.651685
220 TXD 0.436975 0.755556
221 4UW 0.436975 0.758242
222 NAI 0.436975 0.755556
223 DND 0.436975 0.772727
224 VRT 0.436893 0.677778
225 3AM 0.43617 0.744186
226 GTA 0.435897 0.741935
227 GEK 0.435185 0.688889
228 IOT 0.434426 0.701031
229 D4F 0.434109 0.741935
230 V47 0.433962 0.686047
231 AF3 ADP 3PG 0.433333 0.72043
232 3NZ 0.432432 0.688889
233 Y3J 0.431818 0.616279
234 7D7 0.430233 0.632184
235 7D5 0.430108 0.707865
236 ATP A 0.429825 0.767442
237 ATP A A A 0.429825 0.767442
238 NAD IBO 0.429752 0.77907
239 NAD TDB 0.429752 0.77907
240 AP0 0.429752 0.747253
241 CNA 0.427419 0.772727
242 AFH 0.42735 0.72043
243 AR6 AR6 0.42735 0.758621
244 NVA 2AD 0.427184 0.67033
245 KYE 0.426087 0.618557
246 D3Y 0.425926 0.674157
247 80F 0.425197 0.726316
248 A2P 0.424242 0.764706
249 A3P 0.424242 0.776471
250 KXW 0.423729 0.62766
251 KH3 0.423729 0.618557
252 K3E 0.422414 0.659341
253 S8M 0.422018 0.688889
254 HZ2 0.420168 0.631579
255 K2K 0.419643 0.617021
256 T5A 0.419355 0.726316
257 G3A 0.418803 0.747253
258 594 0.418605 0.795918
259 L3W 0.418033 0.772727
260 K3K 0.417391 0.666667
261 BT5 0.417323 0.71875
262 U4Y 0.416667 0.67033
263 N0B 0.416667 0.708333
264 BS5 0.416 0.762887
265 G5P 0.415254 0.747253
266 AAT 0.415094 0.62766
267 6MZ 0.414141 0.767442
268 A3D 0.414062 0.802326
269 HY8 0.413223 0.631579
270 UP5 0.413223 0.764045
271 EU9 0.413223 0.663265
272 FB0 0.413043 0.7
273 KY2 0.412844 0.614583
274 RRB 0.411765 0.875
275 NAJ PZO 0.410853 0.747253
276 A6D 0.410714 0.677419
277 2AM 0.410526 0.735632
278 AMP NAD 0.409449 0.770115
279 NAD 0.409449 0.790698
280 4TA 0.409449 0.715789
281 NAQ 0.409091 0.786517
282 UPA 0.406504 0.755556
283 Q34 0.406504 0.602041
284 Q2M 0.406504 0.631579
285 4TC 0.406504 0.747253
286 DZD 0.40625 0.73913
287 NX8 0.40566 0.617021
288 V3L 0.40566 0.77907
289 KYB 0.405405 0.614583
290 2A5 0.403846 0.722222
291 A4P 0.403226 0.693878
292 PPS 0.401869 0.872093
293 NAE 0.401515 0.784091
294 7D3 0.4 0.711111
295 ATR 0.4 0.755814
296 PAP 0.4 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: 53H; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MSP 0.8985
2 MOD 0.8763
3 L3U 0.8665
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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