Receptor
PDB id Resolution Class Description Source Keywords
3IOB 1.8 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 1.80 ANG RESOLUTION IN COMPLEX WITH 5'-DEOXY-T HIOADENOSINE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN FRAGMENT-BASED DYNAMIC COMBINATORIAL CHEMISTRY ATP-BINDING MAGNESIUM METAL-BINDNUCLEOTIDE-BINDING
Ref.: A FRAGMENT-BASED APPROACH TO PROBING ADENOSINE RECO SITES BY USING DYNAMIC COMBINATORIAL CHEMISTRY CHEMBIOCHEM V. 10 2772 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A4D A:301;
B:302;
Valid;
Valid;
none;
none;
Kd = 380 uM
283.307 C10 H13 N5 O3 S c1nc(...
EOH A:710;
A:711;
Invalid;
Invalid;
none;
none;
submit data
46.068 C2 H6 O CCO
GOL A:701;
A:705;
A:708;
B:706;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:703;
B:704;
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: A4D; Similar ligands found: 275
No: Ligand ECFP6 Tc MDL keys Tc
1 A4D 1 1
2 RAB 0.796296 0.967742
3 XYA 0.796296 0.967742
4 ADN 0.796296 0.967742
5 5N5 0.767857 0.967742
6 5CD 0.754386 0.920635
7 EP4 0.716667 0.852941
8 M2T 0.704918 0.855072
9 DTA 0.704918 0.893939
10 MTA 0.693548 0.907692
11 3DH 0.671875 0.907692
12 LMS 0.651515 0.7375
13 AMP 0.651515 0.816901
14 ZAS 0.651515 0.84058
15 A 0.651515 0.816901
16 SRA 0.641791 0.797297
17 6RE 0.641791 0.830986
18 5AD 0.637931 0.854839
19 AOC 0.632353 0.878788
20 DSH 0.632353 0.869565
21 J7C 0.623188 0.842857
22 A2D 0.623188 0.819444
23 A3N 0.623188 0.923077
24 ABM 0.623188 0.794521
25 GJV 0.614286 0.819444
26 S4M 0.614286 0.789474
27 AT4 0.611111 0.810811
28 MAO 0.605634 0.734177
29 A12 0.605634 0.786667
30 AP2 0.605634 0.786667
31 BA3 0.605634 0.819444
32 7D7 0.6 0.846154
33 B4P 0.597222 0.819444
34 AP5 0.597222 0.819444
35 ADP 0.597222 0.819444
36 5AS 0.597222 0.714286
37 Y3J 0.596774 0.828125
38 SON 0.589041 0.763158
39 AN2 0.589041 0.808219
40 A7D 0.589041 0.909091
41 M33 0.581081 0.808219
42 AU1 0.581081 0.797297
43 CA0 0.581081 0.797297
44 MHZ 0.581081 0.75641
45 ADX 0.581081 0.759494
46 SFG 0.573333 0.850746
47 ATP 0.573333 0.819444
48 5X8 0.573333 0.893939
49 50T 0.573333 0.808219
50 ACP 0.573333 0.797297
51 HEJ 0.573333 0.819444
52 5FA 0.565789 0.819444
53 APR 0.565789 0.819444
54 PRX 0.565789 0.773333
55 AR6 0.565789 0.819444
56 AQP 0.565789 0.819444
57 APC 0.565789 0.786667
58 3AM 0.565217 0.802817
59 TAT 0.564103 0.810811
60 T99 0.564103 0.810811
61 AGS 0.558442 0.8
62 SA8 0.558442 0.794521
63 ADP PO3 0.558442 0.816901
64 A5D 0.558442 0.893939
65 SAP 0.558442 0.8
66 ADV 0.558442 0.786667
67 AD9 0.558442 0.797297
68 RBY 0.558442 0.786667
69 SAH 0.551282 0.867647
70 SAI 0.551282 0.828571
71 G5A 0.551282 0.714286
72 5CA 0.548781 0.73494
73 GAP 0.544304 0.797297
74 SAM 0.544304 0.797297
75 ANP 0.544304 0.797297
76 ACQ 0.544304 0.797297
77 S7M 0.54321 0.797297
78 A3G 0.541667 0.909091
79 NEC 0.541667 0.876923
80 3AD 0.538462 0.920635
81 AAT 0.5375 0.84507
82 5AL 0.5375 0.783784
83 EEM 0.5375 0.773333
84 A5A 0.530864 0.719512
85 ALF ADP 0.530864 0.753247
86 ATF 0.530864 0.786667
87 ADP ALF 0.530864 0.753247
88 2AM 0.528571 0.816901
89 OVE 0.527778 0.808219
90 A3S 0.526316 0.923077
91 SSA 0.52439 0.73494
92 ADP VO4 0.52439 0.783784
93 6YZ 0.52439 0.797297
94 SRP 0.52439 0.786667
95 SMM 0.52439 0.766234
96 VO4 ADP 0.52439 0.783784
97 CC5 0.52381 0.904762
98 GEK 0.52381 0.830986
99 A3P 0.52 0.791667
100 54H 0.518072 0.702381
101 52H 0.518072 0.694118
102 VMS 0.518072 0.702381
103 7D5 0.514286 0.756757
104 QQY 0.513889 0.767123
105 A3T 0.512821 0.9375
106 TSB 0.511905 0.731707
107 MAP 0.511905 0.776316
108 A22 0.511905 0.808219
109 53H 0.511905 0.694118
110 DAL AMP 0.511905 0.783784
111 8X1 0.511905 0.689655
112 9ZA 0.505882 0.74359
113 OOB 0.505882 0.783784
114 8QN 0.505882 0.783784
115 9ZD 0.505882 0.74359
116 S8M 0.505882 0.830986
117 25A 0.505882 0.794521
118 5SV 0.505882 0.734177
119 AMO 0.5 0.786667
120 LSS 0.5 0.678161
121 A1R 0.5 0.789474
122 NSS 0.5 0.714286
123 ADQ 0.5 0.821918
124 PAJ 0.5 0.769231
125 A3R 0.5 0.789474
126 4AD 0.5 0.776316
127 DSZ 0.5 0.714286
128 QQX 0.5 0.756757
129 0UM 0.5 0.808219
130 JB6 0.494382 0.766234
131 3OD 0.494382 0.797297
132 BIS 0.494382 0.766234
133 AHX 0.494253 0.779221
134 62X 0.494253 0.74359
135 DLL 0.494253 0.783784
136 NVA LMS 0.494253 0.670455
137 00A 0.494253 0.74359
138 SP1 0.493151 0.77027
139 RP1 0.493151 0.77027
140 ACK 0.493151 0.785714
141 3L1 0.492537 0.878788
142 3D1 0.492537 0.878788
143 KB1 0.488889 0.783784
144 K15 0.488636 0.763158
145 A6D 0.488636 0.786667
146 LEU LMS 0.488636 0.670455
147 9X8 0.488636 0.8
148 ADP BMA 0.488636 0.821918
149 3UK 0.488636 0.773333
150 OAD 0.488636 0.797297
151 26A 0.485294 0.865672
152 2FA 0.485294 0.895522
153 B5V 0.483146 0.763158
154 PR8 0.483146 0.7375
155 GSU 0.483146 0.694118
156 A A 0.483146 0.794521
157 WAQ 0.483146 0.74359
158 P5A 0.483146 0.681818
159 KAA 0.483146 0.689655
160 LAD 0.483146 0.746835
161 PAP 0.481481 0.805556
162 2BA 0.480519 0.788732
163 A2P 0.480519 0.777778
164 CMP 0.480519 0.8
165 5F1 0.478261 0.80597
166 9K8 0.477778 0.670455
167 NB8 0.477778 0.75641
168 TXA 0.477778 0.786667
169 1ZZ 0.477778 0.707317
170 PTJ 0.477778 0.734177
171 FYA 0.477778 0.783784
172 SXZ 0.477778 0.797297
173 ME8 0.477778 0.728395
174 25L 0.472527 0.808219
175 MYR AMP 0.472527 0.707317
176 MTP 0.470588 0.852941
177 4UV 0.468085 0.753247
178 7D3 0.467532 0.76
179 9SN 0.467391 0.734177
180 PPS 0.464286 0.7375
181 6MD 0.463768 0.921875
182 1DA 0.463768 0.967742
183 NOC 0.462687 0.873016
184 8PZ 0.462366 0.714286
185 ATP A A A 0.462366 0.805556
186 YAP 0.462366 0.753247
187 B5Y 0.462366 0.753247
188 B5M 0.462366 0.753247
189 FA5 0.462366 0.763158
190 D3Y 0.45977 0.895522
191 XAH 0.457447 0.728395
192 YSA 0.457447 0.694118
193 2VA 0.45679 0.909091
194 DQV 0.453608 0.808219
195 TYR AMP 0.452632 0.753247
196 AMP DBH 0.452632 0.797297
197 V3L 0.452381 0.794521
198 2A5 0.451219 0.773333
199 G3A 0.447917 0.75641
200 7C5 0.447917 0.794521
201 NVA 2AD 0.445783 0.857143
202 ATR 0.445783 0.791667
203 7D4 0.444444 0.76
204 AFH 0.443299 0.769231
205 ARG AMP 0.443299 0.719512
206 4UU 0.443299 0.753247
207 7MD 0.443299 0.75
208 G5P 0.443299 0.75641
209 AR6 AR6 0.443299 0.794521
210 GA7 0.443299 0.810811
211 ARJ 0.442857 0.828125
212 VRT 0.440476 0.869565
213 SO8 0.440476 0.895522
214 TAD 0.438776 0.769231
215 GTA 0.438776 0.728395
216 4YB 0.438776 0.678161
217 KH3 0.438776 0.776316
218 3NZ 0.434783 0.857143
219 LAQ 0.434343 0.728395
220 AHZ 0.434343 0.728395
221 COD 0.433962 0.72619
222 A2R 0.431818 0.808219
223 UPA 0.431373 0.789474
224 YLP 0.43 0.710843
225 48N 0.43 0.75641
226 LPA AMP 0.43 0.728395
227 101 0.428571 0.756757
228 DND 0.425743 0.786667
229 4UW 0.425743 0.725
230 6V0 0.425743 0.75641
231 NXX 0.425743 0.786667
232 NAI 0.425743 0.766234
233 TXD 0.425743 0.766234
234 NAX 0.425743 0.7375
235 UP5 0.425743 0.776316
236 A A A 0.423913 0.783784
237 AFX 0.422535 0.742857
238 WSA 0.421569 0.702381
239 649 0.421569 0.662921
240 AF3 ADP 3PG 0.421569 0.725
241 TXE 0.421569 0.766234
242 TYM 0.421569 0.763158
243 OMR 0.421569 0.719512
244 8Q2 0.417476 0.689655
245 F0P 0.417476 0.794521
246 YLC 0.417476 0.728395
247 4TC 0.417476 0.75641
248 7MC 0.417476 0.731707
249 AP0 0.417476 0.75641
250 YLB 0.417476 0.710843
251 BS5 0.415094 0.693182
252 A4P 0.413462 0.714286
253 6CR 0.410959 0.882353
254 5J9 0.410526 0.75
255 IOT 0.409524 0.702381
256 AV2 0.409091 0.746667
257 PO4 PO4 A A A A PO4 0.408602 0.777778
258 V1N 0.408163 0.794521
259 AMP NAD 0.407407 0.783784
260 BTX 0.407407 0.710843
261 T5A 0.40566 0.710843
262 139 0.40566 0.759494
263 ADJ 0.40566 0.719512
264 YLA 0.40566 0.710843
265 DA 0.405063 0.733333
266 D5M 0.405063 0.733333
267 BT5 0.40367 0.702381
268 DZD 0.40367 0.746835
269 IVH 0.402439 0.835616
270 3AT 0.402299 0.794521
271 CNA 0.401869 0.786667
272 AYB 0.401869 0.702381
273 IMO 0.4 0.753425
274 0XU 0.4 0.823529
275 AS 0.4 0.717949
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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