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 = 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: A4D; Similar ligands found: 331
No: Ligand ECFP6 Tc MDL keys Tc
1 A4D 1 1
2 RAB 0.796296 0.967742
3 ADN 0.796296 0.967742
4 XYA 0.796296 0.967742
5 5N5 0.767857 0.967742
6 5CD 0.754386 0.920635
7 EP4 0.716667 0.852941
8 DTA 0.704918 0.893939
9 M2T 0.704918 0.855072
10 MTA 0.693548 0.907692
11 3DH 0.671875 0.907692
12 ZAS 0.651515 0.84058
13 A 0.651515 0.816901
14 AMP 0.651515 0.816901
15 LMS 0.651515 0.7375
16 SRA 0.641791 0.797297
17 6RE 0.641791 0.830986
18 AMP MG 0.641791 0.828571
19 5AD 0.637931 0.854839
20 DSH 0.632353 0.869565
21 AOC 0.632353 0.878788
22 45A 0.623188 0.794521
23 A2D 0.623188 0.819444
24 A3N 0.623188 0.923077
25 J7C 0.623188 0.842857
26 ABM 0.623188 0.794521
27 GJV 0.614286 0.819444
28 S4M 0.614286 0.789474
29 NWW 0.612903 0.870968
30 AT4 0.611111 0.810811
31 MAO 0.605634 0.734177
32 AP2 0.605634 0.786667
33 BA3 0.605634 0.819444
34 A12 0.605634 0.786667
35 7D7 0.6 0.846154
36 ADP 0.597222 0.819444
37 5AS 0.597222 0.714286
38 AP5 0.597222 0.819444
39 B4P 0.597222 0.819444
40 Y3J 0.596774 0.828125
41 ADP MG 0.589041 0.816901
42 AN2 0.589041 0.808219
43 SON 0.589041 0.763158
44 A7D 0.589041 0.909091
45 ADP BEF 0.589041 0.816901
46 AU1 0.581081 0.797297
47 MHZ 0.581081 0.75641
48 CA0 0.581081 0.797297
49 ADX 0.581081 0.759494
50 M33 0.581081 0.808219
51 5X8 0.573333 0.893939
52 ACP 0.573333 0.797297
53 50T 0.573333 0.808219
54 KG4 0.573333 0.797297
55 SFG 0.573333 0.850746
56 H1Q 0.573333 0.805556
57 ATP 0.573333 0.819444
58 HEJ 0.573333 0.819444
59 AR6 0.565789 0.819444
60 APC 0.565789 0.786667
61 AQP 0.565789 0.819444
62 APR 0.565789 0.819444
63 PRX 0.565789 0.773333
64 5FA 0.565789 0.819444
65 3AM 0.565217 0.802817
66 TAT 0.564103 0.810811
67 T99 0.564103 0.810811
68 SA8 0.558442 0.794521
69 A5D 0.558442 0.893939
70 AGS 0.558442 0.8
71 AD9 0.558442 0.797297
72 ADP PO3 0.558442 0.816901
73 RBY 0.558442 0.786667
74 ATP MG 0.558442 0.816901
75 APC MG 0.558442 0.794521
76 ADV 0.558442 0.786667
77 SAH 0.551282 0.867647
78 SAI 0.551282 0.828571
79 BEF ADP 0.551282 0.794521
80 G5A 0.551282 0.714286
81 5CA 0.548781 0.73494
82 SAM 0.544304 0.797297
83 GAP 0.544304 0.797297
84 ACQ 0.544304 0.797297
85 ANP 0.544304 0.797297
86 S7M 0.54321 0.797297
87 NEC 0.541667 0.876923
88 A3G 0.541667 0.909091
89 3AD 0.538462 0.920635
90 5AL 0.5375 0.783784
91 V2G 0.5375 0.75641
92 EEM 0.5375 0.773333
93 8LE 0.5375 0.753247
94 AAT 0.5375 0.84507
95 ALF ADP 0.530864 0.753247
96 ANP MG 0.530864 0.783784
97 VO4 ADP 0.530864 0.773333
98 ATF 0.530864 0.786667
99 A5A 0.530864 0.719512
100 2AM 0.528571 0.816901
101 NWQ 0.528571 0.84375
102 OVE 0.527778 0.808219
103 A3S 0.526316 0.923077
104 V47 0.52439 0.863636
105 SRP 0.52439 0.786667
106 SSA 0.52439 0.73494
107 6YZ 0.52439 0.797297
108 SMM 0.52439 0.766234
109 8LH 0.52439 0.786667
110 GEK 0.52381 0.830986
111 CC5 0.52381 0.904762
112 KL2 0.521739 0.763889
113 N5O 0.520548 0.865672
114 A3P 0.52 0.791667
115 54H 0.518072 0.702381
116 52H 0.518072 0.694118
117 VMS 0.518072 0.702381
118 HQG 0.518072 0.808219
119 7D5 0.514286 0.756757
120 QQY 0.513889 0.767123
121 A3T 0.512821 0.9375
122 QA7 0.511905 0.753247
123 MAP 0.511905 0.776316
124 DAL AMP 0.511905 0.783784
125 KY2 0.511905 0.797297
126 8X1 0.511905 0.689655
127 TSB 0.511905 0.731707
128 8LQ 0.511905 0.763158
129 A22 0.511905 0.808219
130 53H 0.511905 0.694118
131 K2H 0.511628 0.855072
132 N5A 0.506667 0.863636
133 S8M 0.505882 0.830986
134 5SV 0.505882 0.734177
135 8QN 0.505882 0.783784
136 9ZA 0.505882 0.74359
137 QXP 0.505882 0.7625
138 OZV 0.505882 0.819444
139 9ZD 0.505882 0.74359
140 25A 0.505882 0.794521
141 OOB 0.505882 0.783784
142 LEU LMS 0.505747 0.686047
143 A3R 0.5 0.789474
144 K2K 0.5 0.857143
145 A1R 0.5 0.789474
146 NSS 0.5 0.714286
147 QQX 0.5 0.756757
148 PAJ 0.5 0.769231
149 DSZ 0.5 0.714286
150 4AD 0.5 0.776316
151 0UM 0.5 0.808219
152 LSS 0.5 0.678161
153 ADQ 0.5 0.821918
154 KYB 0.5 0.797297
155 AMO 0.5 0.786667
156 BIS 0.494382 0.766234
157 JB6 0.494382 0.766234
158 3OD 0.494382 0.797297
159 62X 0.494253 0.74359
160 00A 0.494253 0.74359
161 JNT 0.494253 0.821918
162 DLL 0.494253 0.783784
163 AHX 0.494253 0.779221
164 NVA LMS 0.494253 0.670455
165 ACK 0.493151 0.785714
166 SP1 0.493151 0.77027
167 RP1 0.493151 0.77027
168 3D1 0.492537 0.878788
169 3L1 0.492537 0.878788
170 KB1 0.488889 0.783784
171 QXG 0.488636 0.753086
172 ADP BMA 0.488636 0.821918
173 K15 0.488636 0.763158
174 9X8 0.488636 0.8
175 A6D 0.488636 0.786667
176 OAD 0.488636 0.797297
177 3UK 0.488636 0.773333
178 2FA 0.485294 0.895522
179 26A 0.485294 0.865672
180 R2V 0.483146 0.7625
181 LAD 0.483146 0.746835
182 PR8 0.483146 0.7375
183 WAQ 0.483146 0.74359
184 B5V 0.483146 0.763158
185 KY8 0.483146 0.819444
186 P5A 0.483146 0.681818
187 KAA 0.483146 0.689655
188 GSU 0.483146 0.694118
189 PAP 0.481481 0.805556
190 2BA 0.480519 0.788732
191 A2P 0.480519 0.777778
192 CMP 0.480519 0.8
193 5F1 0.478261 0.80597
194 FYA 0.477778 0.783784
195 TXA 0.477778 0.786667
196 PTJ 0.477778 0.734177
197 9K8 0.477778 0.670455
198 ME8 0.477778 0.728395
199 NB8 0.477778 0.75641
200 1ZZ 0.477778 0.707317
201 SXZ 0.477778 0.797297
202 MYR AMP 0.472527 0.707317
203 KY5 0.472527 0.842857
204 25L 0.472527 0.808219
205 MTP 0.470588 0.852941
206 4UV 0.468085 0.753247
207 7D3 0.467532 0.76
208 K38 0.467391 0.882353
209 9SN 0.467391 0.734177
210 PPS 0.464286 0.7375
211 6MD 0.463768 0.921875
212 1DA 0.463768 0.967742
213 NOC 0.462687 0.873016
214 KMQ 0.462366 0.786667
215 8PZ 0.462366 0.714286
216 FA5 0.462366 0.763158
217 ATP A A A 0.462366 0.805556
218 ATP A 0.462366 0.805556
219 B5Y 0.462366 0.753247
220 K3K 0.462366 0.882353
221 B5M 0.462366 0.753247
222 D3Y 0.45977 0.895522
223 U4Y 0.459184 0.830986
224 K3H 0.457447 0.84507
225 YSA 0.457447 0.694118
226 XAH 0.457447 0.728395
227 KYE 0.457447 0.776316
228 B1U 0.457447 0.655556
229 K2W 0.457447 0.833333
230 2VA 0.45679 0.909091
231 DQV 0.453608 0.808219
232 AMP DBH 0.452632 0.797297
233 K3E 0.452632 0.869565
234 V3L 0.452381 0.794521
235 NX8 0.452381 0.830986
236 NWZ 0.451219 0.816901
237 2A5 0.451219 0.773333
238 G3A 0.447917 0.75641
239 7C5 0.447917 0.794521
240 NVA 2AD 0.445783 0.857143
241 ATR 0.445783 0.791667
242 7D4 0.444444 0.76
243 4UU 0.443299 0.753247
244 AR6 AR6 0.443299 0.794521
245 G5P 0.443299 0.75641
246 ARG AMP 0.443299 0.719512
247 GA7 0.443299 0.810811
248 AFH 0.443299 0.769231
249 7MD 0.443299 0.75
250 ARJ 0.442857 0.828125
251 SO8 0.440476 0.895522
252 VRT 0.440476 0.869565
253 EU9 0.44 0.719512
254 4YB 0.438776 0.678161
255 GTA 0.438776 0.728395
256 TAD 0.438776 0.769231
257 KH3 0.438776 0.776316
258 KXW 0.438776 0.819444
259 N37 0.435644 0.802817
260 3NZ 0.434783 0.857143
261 HZ2 0.434343 0.821918
262 AHZ 0.434343 0.728395
263 LAQ 0.434343 0.728395
264 ERJ 0.434211 0.920635
265 COD 0.433962 0.72619
266 A2R 0.431818 0.808219
267 Q2M 0.431373 0.797297
268 Q34 0.431373 0.753247
269 UPA 0.431373 0.789474
270 KOY 0.43 0.828571
271 LPA AMP 0.43 0.728395
272 48N 0.43 0.75641
273 OZP 0.43 0.794521
274 YLP 0.43 0.710843
275 101 0.428571 0.756757
276 KF5 0.426471 0.632353
277 UP5 0.425743 0.776316
278 4UW 0.425743 0.725
279 HY8 0.425743 0.821918
280 DND 0.425743 0.786667
281 TXD 0.425743 0.766234
282 6V0 0.425743 0.75641
283 NAX 0.425743 0.7375
284 NAI 0.425743 0.766234
285 AFX 0.422535 0.742857
286 CUU 0.421687 0.794521
287 ALF ADP 3PG 0.421569 0.725
288 WSA 0.421569 0.702381
289 TXE 0.421569 0.766234
290 649 0.421569 0.662921
291 TYM 0.421569 0.763158
292 AF3 ADP 3PG 0.421569 0.725
293 OMR 0.421569 0.719512
294 J4G 0.419355 0.753247
295 AP0 0.417476 0.75641
296 NAD IBO 0.417476 0.794521
297 NAD TDB 0.417476 0.794521
298 7MC 0.417476 0.731707
299 YLC 0.417476 0.728395
300 F0P 0.417476 0.794521
301 YLB 0.417476 0.710843
302 4TC 0.417476 0.75641
303 8Q2 0.417476 0.689655
304 L3W 0.417476 0.786667
305 BS5 0.415094 0.693182
306 A4P 0.413462 0.714286
307 6CR 0.410959 0.882353
308 5J9 0.410526 0.75
309 IOT 0.409524 0.702381
310 AV2 0.409091 0.746667
311 PO4 PO4 A A A A PO4 0.408602 0.777778
312 V1N 0.408163 0.794521
313 Q2P 0.407407 0.753247
314 AMP NAD 0.407407 0.783784
315 BTX 0.407407 0.710843
316 T5A 0.40566 0.710843
317 139 0.40566 0.759494
318 YLA 0.40566 0.710843
319 ADJ 0.40566 0.719512
320 Q2V 0.40566 0.783784
321 D5M 0.405063 0.733333
322 DA 0.405063 0.733333
323 DZD 0.40367 0.746835
324 BT5 0.40367 0.702381
325 IVH 0.402439 0.835616
326 3AT 0.402299 0.794521
327 AYB 0.401869 0.702381
328 CNA 0.401869 0.786667
329 0XU 0.4 0.823529
330 AS 0.4 0.717949
331 IMO 0.4 0.753425
Similar Ligands (3D)
Ligand no: 1; Ligand: A4D; Similar ligands found: 263
No: Ligand Similarity coefficient
1 TBN 0.9867
2 NOS 0.9829
3 9DI 0.9829
4 AD3 0.9826
5 FMB 0.9803
6 FMC 0.9787
7 MTH 0.9781
8 MDR 0.9781
9 GMP 0.9697
10 PRH 0.9697
11 HPR 0.9697
12 MTI 0.9696
13 FTU 0.9676
14 MTM 0.9672
15 RPP 0.9663
16 PUR 0.9661
17 EKH 0.9656
18 5ID 0.9654
19 DBM 0.9646
20 4UO 0.9622
21 FM1 0.9578
22 IMH 0.9576
23 FM2 0.9575
24 UA2 0.9570
25 8OX 0.9564
26 GNG 0.9540
27 CFE 0.9512
28 F01 0.9509
29 MG7 0.9496
30 5FD 0.9491
31 5I5 0.9458
32 3BH 0.9452
33 TAL 0.9411
34 IMG 0.9407
35 URI 0.9405
36 5NB 0.9397
37 CDY 0.9387
38 5UD 0.9384
39 RFZ 0.9373
40 MCF 0.9362
41 TMC 0.9349
42 CL9 0.9339
43 THM 0.9314
44 8HG 0.9295
45 CTN 0.9290
46 2TU 0.9263
47 HO4 0.9259
48 2FD 0.9250
49 TO1 0.9249
50 13A 0.9242
51 MCY 0.9241
52 NNR 0.9235
53 5BT 0.9234
54 7CI 0.9222
55 MZR 0.9221
56 RBV 0.9214
57 TIA 0.9186
58 TIZ 0.9176
59 DUR 0.9175
60 CTD 0.9160
61 SCT 0.9135
62 B86 0.9133
63 DCF 0.9125
64 DCZ 0.9124
65 URD 0.9121
66 ZYV 0.9112
67 0DN 0.9110
68 ID2 0.9109
69 XYP AHR 0.9095
70 UUA 0.9093
71 RVD 0.9070
72 LLT 0.9051
73 AHU 0.9039
74 XYP XYP 0.9020
75 3DT 0.9019
76 9UL 0.9006
77 H7S 0.8991
78 Z8B 0.8971
79 H4B 0.8953
80 HBI 0.8950
81 P2L 0.8944
82 THU 0.8941
83 XIF XYP 0.8939
84 XYP XIF 0.8937
85 DBS 0.8935
86 5MD 0.8926
87 28A 0.8924
88 0GA 0.8916
89 EAT 0.8915
90 HVE 0.8914
91 GA2 0.8909
92 GEO 0.8908
93 XYS XYP 0.8902
94 TRP 0.8901
95 AR3 0.8901
96 M02 0.8892
97 5AE 0.8892
98 22L 0.8890
99 XYP XDN 0.8883
100 ZIQ 0.8881
101 ZEB 0.8879
102 5E5 0.8873
103 CTE 0.8873
104 SGV 0.8868
105 FWD 0.8862
106 H2B 0.8860
107 XTS 0.8857
108 SGP 0.8854
109 CQW 0.8851
110 92O 0.8850
111 5JT 0.8849
112 XDN XYP 0.8849
113 DNB 0.8844
114 XDL XYP 0.8841
115 2QV 0.8838
116 ZJB 0.8835
117 S0G 0.8832
118 BBY 0.8829
119 0OK 0.8826
120 5P7 0.8825
121 Z57 0.8822
122 FMP 0.8822
123 XFE 0.8819
124 TYU 0.8819
125 6MZ 0.8819
126 M01 0.8818
127 K80 0.8817
128 WCU 0.8817
129 2QU 0.8815
130 38B 0.8815
131 X2M 0.8814
132 9CE 0.8812
133 5V7 0.8811
134 NEO 0.8810
135 MPU 0.8805
136 KP2 0.8801
137 2JX 0.8799
138 PE2 0.8799
139 1KN 0.8796
140 C0H 0.8793
141 0SY 0.8791
142 VCE 0.8790
143 DTE 0.8781
144 5BX 0.8778
145 B5A 0.8766
146 IMP 0.8765
147 5GP 0.8759
148 092 0.8759
149 G 0.8757
150 4K2 0.8756
151 EF2 0.8749
152 LVY 0.8749
153 NIR 0.8747
154 W29 0.8747
155 XIL 0.8741
156 M5H 0.8736
157 RVC 0.8735
158 NEU 0.8733
159 XYS XYS 0.8728
160 LL1 0.8727
161 28B 0.8727
162 EXX 0.8725
163 LTN 0.8722
164 Z15 0.8722
165 CX5 0.8719
166 JMQ 0.8718
167 BIO 0.8717
168 4GU 0.8715
169 DG 0.8714
170 Y70 0.8711
171 ITW 0.8711
172 8OP 0.8708
173 96Z 0.8708
174 DTR 0.8706
175 78U 0.8705
176 1FL 0.8705
177 ZSP 0.8703
178 XMP 0.8698
179 3Y7 0.8696
180 4OG 0.8692
181 BVD 0.8690
182 1SF 0.8687
183 NQ7 0.8686
184 4CN 0.8685
185 AVX 0.8685
186 8DA 0.8684
187 II4 0.8681
188 ACE TRP 0.8681
189 QME 0.8680
190 2P3 0.8680
191 TCC 0.8678
192 51Y 0.8678
193 X48 0.8678
194 DXK 0.8678
195 AJ4 0.8671
196 4AB 0.8671
197 0FR 0.8666
198 QNI 0.8665
199 9FH 0.8661
200 8D6 0.8660
201 EXL 0.8660
202 6J9 0.8660
203 BP7 0.8658
204 JGB 0.8657
205 6U5 0.8655
206 7AP 0.8652
207 C4E 0.8648
208 6ZW 0.8648
209 H75 0.8646
210 1ZC 0.8643
211 363 0.8643
212 71V 0.8640
213 IOS 0.8638
214 Q2S 0.8637
215 6EL 0.8635
216 AGV 0.8635
217 3WK 0.8633
218 SY4 0.8633
219 7L4 0.8632
220 TJM 0.8625
221 7EH 0.8622
222 0DF 0.8621
223 MBY 0.8620
224 BHS 0.8620
225 A4G 0.8620
226 3CA 0.8618
227 W23 0.8618
228 DAH 0.8617
229 2GD 0.8616
230 MFR 0.8612
231 JF8 0.8612
232 MUK 0.8611
233 Q4G 0.8609
234 KWB 0.8608
235 42R 0.8605
236 5SJ 0.8598
237 NIA 0.8592
238 A7K 0.8591
239 0QV 0.8588
240 F63 0.8582
241 OLU 0.8582
242 KCH 0.8580
243 1XS 0.8580
244 MIL 0.8576
245 VUP 0.8575
246 A4N 0.8575
247 YOF 0.8574
248 FCD 0.8565
249 5VU 0.8563
250 RSV 0.8561
251 NIY 0.8558
252 DIH 0.8557
253 2UD 0.8555
254 FYR 0.8552
255 0XR 0.8547
256 B2L 0.8547
257 0DJ 0.8537
258 DGP 0.8535
259 9FG 0.8520
260 EV2 0.8520
261 3VW 0.8518
262 57D 0.8514
263 KYN 0.8506
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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