-->
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: 229
This union binding pocket(no: 1) in the query (biounit: 3cow.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 3G4Q MCH None
3 5MWE TCE None
4 2WOR 2AN None
5 1QXA GLY GLY GLY None
6 1RV1 IMZ None
7 3A6T 8OG None
8 4RRG A3T None
9 1UO4 PIH None
10 4K37 SAM None
11 3OJO NAD 1.3289
12 3HQP FDP 1.3289
13 3HQP OXL 1.3289
14 3B8I OXL 1.39373
15 3ZUY TCH 1.66113
16 1J6W MET 1.71429
17 4U60 SIA 1.78571
18 4U60 SIA GAL NGA 1.78571
19 2B7N NTM 1.8315
20 3ZIU LSS 1.99336
21 5OLK DTP 1.99336
22 6FBA D48 1.99336
23 1RYD GLC 1.99336
24 4MRP GSH 1.99336
25 4RF7 ARG 1.99336
26 5L2R MLA 1.99336
27 2RIF AMP 2.12766
28 3O0W MAN MAN MAN GLC 2.1978
29 2PID YSA 2.24719
30 5IUY BOG 2.32558
31 1GPM AMP 2.32558
32 5N5U AMP 2.32558
33 2J0W ASP 2.32558
34 4V3C C 2.32558
35 5HR5 FLC 2.32558
36 5EKO N17 2.32558
37 1PFY MSP 2.32558
38 6M7X JD7 2.32558
39 3FXU TSU 2.32558
40 5LLT DND 2.34742
41 6BMM OLB 2.38908
42 5O22 C3R 2.42215
43 5XJ7 87O 2.48756
44 1CBK ROI 2.5
45 3U3Z SEP GLN GLU PTR 2.51256
46 5WBF LAC 2.59259
47 3KMR EQN 2.63158
48 1JIL 485 2.65781
49 5C9P FUC 2.65781
50 5DZT AMP 2.65781
51 2CIX CEJ 2.67559
52 2VT3 ATP 2.7907
53 3T03 3T0 2.8169
54 1JGS SAL 2.89855
55 2VWA PTY 2.9703
56 4Q0A 4OA 2.98013
57 5DK4 ATP 2.99003
58 5DK4 5BX 2.99003
59 5VRH OLB 2.99003
60 2CYB TYR 2.99003
61 3RS8 ALA TRP LEU PHE GLU ALA 2.99003
62 5A6B OAN 2.99003
63 1SBR VIB 3
64 1FWM CB3 3.0303
65 2AJH MET 3.06122
66 6CB2 OLC 3.07167
67 3OII SAH 3.16206
68 4MAF ADX 3.21782
69 4UYF 73B 3.24675
70 1YUM NCN 3.30579
71 3C8Z 5CA 3.32226
72 1JZS MRC 3.32226
73 2VAR AMP 3.32226
74 2X0K PPV 3.32226
75 2V0C LEU LMS 3.32226
76 6BK3 UDP 3.32226
77 5WGQ EST 3.44828
78 5DXG EST 3.44828
79 5DX3 EST 3.44828
80 1XZ3 ICF 3.44828
81 2QA8 GEN 3.48837
82 4MGA 27L 3.52941
83 4MGB XDH 3.52941
84 4MG7 27H 3.52941
85 4TV1 36M 3.58566
86 3VX3 ADP 3.62903
87 5AHO TLA 3.65448
88 5IM3 DTP 3.65448
89 3NMV PYV 3.65448
90 1UP7 NAD 3.65448
91 5AZC PGT 3.66667
92 1LNX URI 3.7037
93 1USF NAP 3.93258
94 1KQN NAD 3.94265
95 5UC9 MYR 3.9823
96 5ZDK ATP 3.98671
97 1J09 GLU 3.98671
98 1J09 ATP 3.98671
99 2G36 TRP 3.98671
100 2BHW NEX 3.98671
101 6EGU 43Y 3.98671
102 1CT9 AMP 3.98671
103 5OVV ACE ILE GLU SER THR GLU ILE 4.06504
104 1O6B ADP 4.14201
105 4JAL SAH 4.19162
106 1R6N 434 4.2654
107 3O01 DXC 4.31894
108 3R9V DXC 4.31894
109 1W7J ADP BEF 4.31894
110 5TVI MYR 4.34783
111 1WB4 SXX 4.3771
112 4IRP UDP 4.38247
113 1LVW TYD 4.40678
114 3W68 PBU 4.51128
115 5IGL BMF 4.51613
116 1R6U TYM 4.65116
117 1R6T TYM 4.65116
118 2UXR ICT 4.65116
119 1QH9 LAC 4.74138
120 1F9A ATP 4.7619
121 1YYE 196 4.85075
122 4J75 TYM 4.88998
123 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 4.91071
124 5Y0N ATP 4.98339
125 5LX9 OLB 4.98339
126 5JBE MAL 4.98339
127 4LBP 1WG 5
128 1NBU PH2 5.04202
129 1K4M NAD 5.16432
130 4URX FK1 5.31561
131 1RZM E4P 5.32544
132 4K7O EKZ 5.35714
133 1U3R 338 5.39419
134 4J26 EST 5.41667
135 4J24 EST 5.41667
136 5CXI 5TW 5.41872
137 3WB0 FEG 5.42169
138 5ML0 P2L 5.45455
139 2J7T 274 5.62914
140 2JGV ADP 5.64784
141 3L1N PLM 5.6701
142 1R4W GSH 5.75221
143 2QTR NXX 5.82011
144 5MTE BB2 5.83942
145 1PVC ILE SER GLU VAL 5.88235
146 1P4A PCP 5.96491
147 3AFH GSU 5.98007
148 4CU1 71S 5.98007
149 1YID ATP 5.98291
150 5A9A UTP 6.17284
151 2W3L DRO 6.25
152 1OBD AMP 6.31229
153 1S9D AFB 6.40394
154 4EKQ NPO 6.41711
155 2BTO GTP 6.48148
156 4UEC MGT 6.52174
157 5ABU GTG 6.52174
158 6BVJ EAS 6.58683
159 6BVL EBY 6.58683
160 6BVI EC4 6.58683
161 5Y0Q APC 6.64452
162 3K9W ADE 6.95187
163 3K9W 4PS 6.95187
164 2X1L ADN 6.97674
165 5TVM PUT 7.05882
166 3ND6 ATP 7.30897
167 1HFE CYS 7.31707
168 1L6O SER LEU LYS LEU MET THR THR VAL 7.36842
169 2VB6 ADP BEF 7.38255
170 6CHP F0Y 7.45342
171 3RK0 AMP 7.59494
172 2BMB PMM 7.6412
173 3RMK BML 7.6412
174 2G50 ALA 7.6412
175 3GXO MQA 7.6412
176 2H29 DND 7.93651
177 4B9E FAH 7.97342
178 5I34 GDP 7.97342
179 6BJO DUY 8
180 1DTL BEP 8.07453
181 6CED EYA 8.41121
182 3FGZ BEF 8.59375
183 1V47 ADX 8.63787
184 6FBZ MGP 8.64198
185 1KZL CRM 8.65385
186 1MID LAP 8.79121
187 5C1M OLC 8.8
188 5BXV MGP 9.09091
189 4QTU SAM 9.13461
190 3N1S 5GP 9.2437
191 5X3D 7XL 9.375
192 5M37 9SZ 9.56522
193 3KFL ME8 9.63455
194 5V49 8WA 9.63455
195 4CNE SAH 9.73783
196 1KK8 BEF ADP 9.74026
197 1XVB BHL 9.96678
198 1XVB BHL BHL 9.96678
199 1XVB 3BR 9.96678
200 4NDO ATP 10
201 5AHW CMP 10.2041
202 1T0S BML 10.299
203 5CX6 CDP 10.299
204 5XET ME8 10.299
205 4UBS DIF 10.9635
206 2D5X L35 11.3475
207 5MLJ 9ST 11.6071
208 3VV5 SLZ 11.9231
209 5ABX MGP 12.1053
210 3GCM 5GP 12.2924
211 4WGF HX2 12.6829
212 3KP6 SAL 13.245
213 2GKS ADP 13.9535
214 5C9J DAO 14.1414
215 3HL4 CDC 14.4068
216 5Y0T TAT 14.6179
217 4NAT 2W5 15
218 4NAT ADP 15
219 5VYQ 0FX 15.6863
220 5LWY OLB 15.8879
221 5Z84 PEK 16.0714
222 5ZCO PEK 16.0714
223 1N1D C2G 17.0543
224 5OCA 9QZ 17.4603
225 3LQV ADE 17.9487
226 2JDU MFU 18.2609
227 3UC5 ATP 22.9299
228 5O0B 9FE 24.6914
229 1RTF BEN 29.4118
Pocket No.: 2; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found with APoc: 123
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1N8V BDD None
2 4WG0 CHD None
3 5V4R MGT None
4 3TL1 JRO 1.25786
5 1XMY ROL 1.3289
6 1BW9 PPY 1.3289
7 1ZDU P3A 1.63265
8 3E3U NVC 1.66113
9 4COL DTP 1.66113
10 3JRX S1A 1.66113
11 4LHD GLY 1.99336
12 3NB0 G6P 1.99336
13 6AZQ C5J 2.29008
14 3RKR NAP 2.29008
15 1FLJ GSH 2.30769
16 1V8B ADN 2.32558
17 1P7T PYR 2.32558
18 6B21 C9V 2.32558
19 3HYW DCQ 2.32558
20 1D8C GLV 2.32558
21 6F9G PUT 2.32558
22 5N5U 7N8 2.32558
23 4DW4 U5P 2.39521
24 5V3Y 5V8 2.44755
25 5ZKC 3C0 2.65781
26 4ZLA BES 2.65781
27 1RL4 BL5 2.65957
28 4OAR 2S0 2.71318
29 5HCV 60R 2.72374
30 3G5K BB2 2.73224
31 4IF4 BEF 2.88462
32 4I90 CHT 2.99003
33 4LH7 NMN 2.99003
34 5VRH OLC 2.99003
35 3QXY SAM 2.99003
36 5NM7 GLY 3.00752
37 4CFS HQD 3.13589
38 5UC1 486 3.15315
39 2YLN CYS 3.18021
40 5W99 A1V 3.27381
41 5T52 NGA 3.30579
42 5T52 A2G 3.30579
43 2V0C ANZ 3.32226
44 4MN7 SME 3.3557
45 5EZU MYR 3.37079
46 4DM8 REA 3.37079
47 4RHP PEF 3.40426
48 4M8E 29V 3.4632
49 2AF6 BRU 3.48837
50 2QZO KN1 3.48837
51 4J25 OGA 3.49345
52 4JE7 BB2 3.5533
53 2BJ4 OHT 3.57143
54 4E2J MOF 3.6
55 5UFS 1TA 3.62903
56 5U97 PIT 3.65448
57 4O4Z N2O 3.8961
58 4DR9 BB2 4.16667
59 1G27 BB1 4.16667
60 4GQY AMP 4.24242
61 1V2A GTS 4.31894
62 4KWD JF2 4.4586
63 3FAL REA 4.54545
64 1FM9 9CR 4.62185
65 6A5Y 9CR 4.62185
66 5W7B MYR 4.65116
67 3HYK A3P 4.91803
68 1IZC PYR 4.98339
69 3HP9 CF1 4.98339
70 4FF8 14S 4.98339
71 1S17 GNR 5
72 5XNA SHV 5.07246
73 5AGR A52 5.17241
74 4IZY 1J2 5.31561
75 1ZJ6 G3D 5.34759
76 2YJD YJD 5.41667
77 4NBI D3Y 5.4878
78 6BR8 6OU 5.55556
79 3IWK NAD 5.64784
80 4CS9 AMP 5.82011
81 5T46 MGP 5.90909
82 5OCQ CIT 5.96491
83 4V1T ADP 5.98007
84 3N7S 3N7 6.25
85 6FC1 MGP 6.25
86 2CHT TSA 6.29921
87 3G58 988 6.31229
88 1VR0 3SL 6.47773
89 6BVM EBV 6.58683
90 6BVK EAV 6.58683
91 3TDC 0EU 6.64452
92 6BTN E8M 6.64452
93 1EJH M7G 6.84211
94 2OKL BB2 7.02703
95 4YP5 NAP 7.18232
96 3AQT RCO 7.30897
97 6B2M COA 7.30897
98 4UCI ADN 7.30897
99 5WHU SIA GAL GLC 7.38255
100 3HUN ZZ7 8.30565
101 4UUU SAM 8.3871
102 1Z0K GTP 8.69565
103 5C1M CLR 8.8
104 4NFE BEN 8.86076
105 4CP8 MLI 8.9701
106 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.13043
107 2P0D I3P 9.30233
108 5CHR 4NC 9.48905
109 5M36 9SZ 9.60699
110 5V49 MET 9.63455
111 2HZL PYR 9.96678
112 2QX0 PH2 10.6918
113 2Y69 CHD 11.25
114 1WS1 BB2 12.8205
115 1Y7P RIP 13.0045
116 3UWB BB2 14.2857
117 3QMN COA 14.7287
118 1XXA ARG 15.3846
119 5W97 CHD 16.0714
120 5Z84 CHD 16.0714
121 5ZCO CHD 16.0714
122 2WG9 OCA 18.4615
123 4OGQ 7PH 29.7297
APoc FAQ
Feedback