Receptor
PDB id Resolution Class Description Source Keywords
1N2I 1.7 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF PANTOTHENATE SYNTHETASE FROM M. TUBERCU COMPLEX WITH A REACTION INTERMEDIATE, PANTOYL ADENYLATE, DIO CCUPANCIES OF PANTOYL ADENYLATE MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS ROSSMANN FOLD DIMER INTERSUBUNIT BETAPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC LIGASE
Ref.: CRYSTAL STRUCTURES OF A PANTOTHENATE SYNTHETASE FRO TUBERCULOSIS AND ITS COMPLEXES WITH SUBSTRATES AND REACTION INTERMEDIATE PROTEIN SCI. V. 12 1097 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EOH B:701;
B:702;
B:703;
B:704;
B:705;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.068 C2 H6 O CCO
GOL A:501;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PAJ A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
477.363 C16 H24 N5 O10 P CC(C)...
SO4 A:602;
A:603;
B:601;
Invalid;
Invalid;
Invalid;
none;
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: PAJ; Similar ligands found: 419
No: Ligand ECFP6 Tc MDL keys Tc
1 PAJ 1 1
2 PTJ 0.840909 0.961538
3 5AL 0.788235 0.922078
4 8LH 0.770115 0.948052
5 8QN 0.764045 0.922078
6 SRP 0.75 0.898734
7 CA0 0.738095 0.910256
8 4AD 0.736264 0.8875
9 8LQ 0.733333 0.923077
10 KG4 0.729412 0.910256
11 8LE 0.727273 0.961039
12 AMO 0.717391 0.898734
13 ME8 0.705263 0.857143
14 A2D 0.698795 0.884615
15 LAD 0.694737 0.855422
16 NB8 0.6875 0.865854
17 BA3 0.682353 0.884615
18 M33 0.678161 0.897436
19 AP5 0.674419 0.884615
20 ADP 0.674419 0.884615
21 B4P 0.674419 0.884615
22 TXA 0.670103 0.923077
23 FA5 0.666667 0.875
24 AN2 0.666667 0.873418
25 AT4 0.666667 0.851852
26 YAP 0.666667 0.864198
27 PRX 0.662921 0.8625
28 A 0.662651 0.858974
29 AMP 0.662651 0.858974
30 ADX 0.659091 0.802326
31 ABM 0.658824 0.860759
32 45A 0.658824 0.860759
33 DLL 0.65625 0.897436
34 OOB 0.652632 0.897436
35 50T 0.651685 0.85
36 ATP 0.651685 0.884615
37 HEJ 0.651685 0.884615
38 ACP 0.651685 0.8625
39 B5Y 0.65 0.8875
40 AQP 0.644444 0.884615
41 5FA 0.644444 0.884615
42 AR6 0.644444 0.909091
43 APR 0.644444 0.909091
44 B5V 0.642857 0.875
45 00A 0.639175 0.853659
46 YLP 0.638095 0.837209
47 AGS 0.637363 0.841463
48 SAP 0.637363 0.841463
49 AD9 0.637363 0.8625
50 1ZZ 0.636364 0.857143
51 B5M 0.633663 0.8875
52 3UK 0.632653 0.886076
53 ATF 0.62766 0.851852
54 WAQ 0.626263 0.853659
55 PR8 0.626263 0.845238
56 TYM 0.626168 0.875
57 DAL AMP 0.625 0.897436
58 AP2 0.625 0.851852
59 A12 0.625 0.851852
60 ACQ 0.623656 0.8625
61 ANP 0.623656 0.8625
62 GAP 0.623656 0.886076
63 AHX 0.622449 0.865854
64 YLC 0.62037 0.857143
65 YLB 0.62037 0.858824
66 3OD 0.62 0.935065
67 9ZA 0.618557 0.9
68 9ZD 0.618557 0.9
69 SRA 0.616279 0.817073
70 OAD 0.616162 0.935065
71 9SN 0.607843 0.843373
72 AU1 0.604396 0.8625
73 6YZ 0.604167 0.8625
74 25A 0.602041 0.860759
75 5SV 0.602041 0.821429
76 9X8 0.6 0.8875
77 AYB 0.598214 0.848837
78 HQG 0.597938 0.897436
79 A1R 0.59596 0.853659
80 ADP MG 0.593407 0.858974
81 SON 0.593407 0.875
82 A22 0.591837 0.873418
83 APC 0.591398 0.851852
84 4UV 0.590476 0.864198
85 T99 0.589474 0.851852
86 TAT 0.589474 0.851852
87 YLA 0.589286 0.816092
88 4UW 0.587156 0.855422
89 OZV 0.585859 0.884615
90 RBY 0.585106 0.875
91 ADV 0.585106 0.875
92 LAQ 0.583333 0.813953
93 XAH 0.580952 0.813953
94 A3R 0.58 0.853659
95 ADQ 0.58 0.910256
96 4UU 0.579439 0.864198
97 48N 0.577982 0.888889
98 COD 0.573913 0.894118
99 FYA 0.572816 0.82716
100 BIS 0.572816 0.831325
101 ATP MG 0.568421 0.858974
102 ADP PO3 0.568421 0.858974
103 APC MG 0.568421 0.8375
104 25L 0.567308 0.873418
105 52H 0.565657 0.818182
106 GA7 0.564815 0.898734
107 YLY 0.563025 0.848837
108 DQV 0.559633 0.897436
109 IOT 0.552632 0.806818
110 MYR AMP 0.552381 0.835294
111 LMS 0.550562 0.761364
112 ARG AMP 0.550459 0.804598
113 AFH 0.550459 0.855422
114 N0B 0.54918 0.816092
115 AP0 0.548673 0.843373
116 TYR AMP 0.546296 0.841463
117 ADP ALF 0.545455 0.797619
118 ALF ADP 0.545455 0.797619
119 TXD 0.544643 0.853659
120 NAI 0.544643 0.853659
121 MAP 0.544554 0.841463
122 TSB 0.544554 0.795455
123 G3A 0.541284 0.843373
124 ADP VO4 0.54 0.85
125 VO4 ADP 0.54 0.85
126 TXE 0.539823 0.853659
127 OMR 0.539823 0.869048
128 AOC 0.538462 0.75
129 G5P 0.536364 0.843373
130 AMP DBH 0.53211 0.839506
131 5AS 0.531915 0.758242
132 GTA 0.531532 0.835294
133 NAX 0.530973 0.823529
134 DND 0.530973 0.898734
135 6V0 0.530973 0.843373
136 NXX 0.530973 0.898734
137 A5A 0.53 0.784091
138 BT5 0.529412 0.786517
139 53H 0.529412 0.818182
140 JB6 0.528302 0.809524
141 F2R 0.525424 0.837209
142 A3D 0.525 0.886076
143 M24 0.52459 0.823529
144 ADP BMA 0.52381 0.886076
145 VMS 0.519608 0.806818
146 54H 0.519608 0.806818
147 A A 0.518868 0.8375
148 XYA 0.518072 0.792208
149 RAB 0.518072 0.792208
150 ADN 0.518072 0.792208
151 TAD 0.517857 0.833333
152 5CD 0.517647 0.734177
153 CNA 0.516949 0.875
154 G5A 0.515152 0.758242
155 9K8 0.514019 0.715789
156 AF3 ADP 3PG 0.513043 0.811765
157 80F 0.512397 0.816092
158 2A5 0.510204 0.839506
159 SSA 0.509804 0.777778
160 LEU LMS 0.509434 0.791209
161 7MD 0.508929 0.857143
162 LPA AMP 0.508772 0.793103
163 UPA 0.508621 0.876543
164 T5A 0.508475 0.816092
165 ADJ 0.508475 0.804598
166 5N5 0.505882 0.769231
167 A3P 0.505263 0.858974
168 PAP 0.50505 0.871795
169 NSS 0.504762 0.758242
170 LSS 0.504762 0.8
171 UP5 0.504348 0.864198
172 A4P 0.504274 0.797753
173 5CA 0.5 0.777778
174 ATP A A A 0.5 0.848101
175 A4D 0.5 0.769231
176 EP4 0.5 0.775
177 ATP A 0.5 0.848101
178 NVA LMS 0.5 0.752688
179 AHZ 0.5 0.813953
180 NAE 0.496 0.8875
181 NAD 0.495868 0.873418
182 4TC 0.495726 0.843373
183 7MC 0.495726 0.858824
184 3DH 0.494505 0.728395
185 DTA 0.494382 0.719512
186 M2T 0.494382 0.756098
187 EAD 0.492188 0.845238
188 NAQ 0.492063 0.865854
189 DSZ 0.490566 0.777778
190 PPS 0.490196 0.781609
191 EEM 0.490196 0.712644
192 ATR 0.49 0.858974
193 MTA 0.488889 0.75
194 ARU 0.485981 0.811765
195 8X1 0.485714 0.734043
196 H1Q 0.484848 0.825
197 5X8 0.484848 0.740741
198 SFG 0.484848 0.728395
199 BTX 0.483607 0.775281
200 7D5 0.483516 0.802469
201 139 0.483333 0.845238
202 AR6 AR6 0.482456 0.860759
203 SMM 0.480769 0.727273
204 DZD 0.479675 0.833333
205 7D3 0.479167 0.82716
206 6RE 0.478723 0.697674
207 P1H 0.477273 0.847059
208 P5A 0.477064 0.726316
209 KAA 0.477064 0.734043
210 GSU 0.477064 0.758242
211 A2R 0.47619 0.897436
212 6AD 0.475728 0.833333
213 SA8 0.475248 0.729412
214 ITT 0.474747 0.835443
215 7D4 0.474747 0.82716
216 A2P 0.474227 0.846154
217 A3G 0.473684 0.775
218 3AM 0.473118 0.846154
219 FB0 0.470149 0.822222
220 A3T 0.47 0.818182
221 YSA 0.469027 0.73913
222 J7C 0.46875 0.705882
223 ETB 0.468254 0.894118
224 DCA 0.468254 0.883721
225 ZAS 0.468085 0.702381
226 NDE 0.466165 0.851852
227 V3L 0.466019 0.884615
228 SAM 0.466019 0.712644
229 ZID 0.465116 0.8625
230 6MZ 0.463918 0.848101
231 S4M 0.463918 0.67033
232 GJV 0.463918 0.689655
233 FDA 0.463235 0.808989
234 FNK 0.460993 0.822222
235 COA 0.460938 0.883721
236 0T1 0.460938 0.883721
237 NAJ PZO 0.460317 0.8
238 8PZ 0.460177 0.758242
239 AMP NAD 0.459677 0.873418
240 MAO 0.459184 0.738636
241 DSH 0.458333 0.686047
242 JSQ 0.456311 0.841463
243 HFD 0.456311 0.841463
244 SAI 0.456311 0.714286
245 SAH 0.456311 0.722892
246 NA7 0.454545 0.851852
247 GEK 0.453704 0.717647
248 IMO 0.453608 0.822785
249 A3N 0.453608 0.740741
250 S7M 0.45283 0.693182
251 3AT 0.451923 0.860759
252 J4G 0.45045 0.864198
253 30N 0.450382 0.808511
254 CAO 0.450382 0.853933
255 AMX 0.450382 0.894118
256 COS 0.450382 0.863636
257 WSA 0.45 0.747253
258 A3S 0.45 0.78481
259 A7D 0.45 0.731707
260 0UM 0.449541 0.741176
261 6FA 0.449275 0.837209
262 7C5 0.448276 0.771084
263 G A A A 0.448 0.821429
264 0WD 0.448 0.843373
265 CMX 0.44697 0.905882
266 SCO 0.44697 0.905882
267 2AM 0.446809 0.858974
268 A5D 0.446602 0.719512
269 NAJ PYZ 0.446154 0.764045
270 KOY 0.445378 0.777778
271 OXK 0.444444 0.885057
272 FCX 0.443609 0.875
273 FAM 0.443609 0.863636
274 ACO 0.443609 0.853933
275 B1U 0.443478 0.701031
276 2SA 0.443396 0.875
277 AV2 0.443396 0.814815
278 NEC 0.443299 0.746835
279 FAD 0.442857 0.847059
280 FAS 0.442857 0.847059
281 SFD 0.442857 0.734694
282 5AD 0.44186 0.701299
283 AVV 0.440367 0.821429
284 HAX 0.440298 0.863636
285 NJP 0.44 0.864198
286 6IA 0.438095 0.855422
287 2MC 0.437956 0.826087
288 NDC 0.437956 0.821429
289 U A 0.4375 0.831325
290 3KK 0.437037 0.863636
291 FYN 0.437037 0.883721
292 A G 0.436508 0.809524
293 4TA 0.436508 0.784091
294 P5F 0.436242 0.820225
295 NO7 0.435185 0.851852
296 COA FLC 0.435115 0.872093
297 1HE 0.434783 0.844444
298 KGJ 0.434783 0.808511
299 YZS 0.433824 0.783505
300 MCD 0.433824 0.885057
301 KGP 0.433824 0.783505
302 COK 0.433824 0.863636
303 SOP 0.433824 0.863636
304 CA6 0.433824 0.783505
305 U A G G 0.433071 0.809524
306 OVE 0.43299 0.82716
307 62X 0.432432 0.727273
308 NZQ 0.432 0.833333
309 SO5 0.431655 0.793814
310 LCV 0.431655 0.793814
311 COO 0.431655 0.863636
312 MHZ 0.431373 0.7
313 LQJ 0.431034 0.860759
314 1VU 0.430657 0.853933
315 NMX 0.430657 0.817204
316 CMC 0.430657 0.885057
317 CO6 0.430657 0.863636
318 62F 0.430556 0.857143
319 F2N 0.430464 0.791209
320 71V 0.43 0.809524
321 4YB 0.428571 0.741935
322 A6D 0.428571 0.666667
323 A A A 0.428571 0.82716
324 MC4 0.428571 0.817204
325 ODP 0.428571 0.833333
326 K15 0.428571 0.704545
327 FAY 0.427586 0.835294
328 SCD 0.427536 0.905882
329 CAJ 0.427536 0.885057
330 DAT 0.427184 0.804878
331 KGA 0.425532 0.819149
332 1GZ 0.425532 0.853933
333 7L1 0.425373 0.853933
334 RFL 0.424658 0.83908
335 DTP 0.424528 0.804878
336 BCO 0.42446 0.863636
337 IVC 0.42446 0.873563
338 3HC 0.42446 0.873563
339 MLC 0.42446 0.885057
340 A1S 0.42446 0.863636
341 NDP 0.424 0.843373
342 9JJ 0.422819 0.813953
343 8Q2 0.422764 0.734043
344 Y3J 0.422222 0.6625
345 CAA 0.421429 0.873563
346 MCA 0.421429 0.875
347 YE1 0.421429 0.873563
348 C2R 0.421053 0.848101
349 SXZ 0.421053 0.77381
350 AMZ 0.421053 0.835443
351 TXP 0.420635 0.843373
352 AAT 0.420561 0.670455
353 HXC 0.41958 0.844444
354 GRA 0.41958 0.885057
355 APU 0.419355 0.841463
356 NVA 2AD 0.419048 0.780488
357 2CP 0.41844 0.875
358 YXR 0.41844 0.783505
359 SCA 0.41844 0.885057
360 YXS 0.41844 0.783505
361 GGZ 0.418182 0.758621
362 PGS 0.417476 0.788235
363 PO4 PO4 A A A A PO4 0.415929 0.822785
364 COF 0.415493 0.844444
365 IRC 0.415493 0.873563
366 2KQ 0.415493 0.865169
367 COW 0.415493 0.853933
368 3CP 0.415493 0.885057
369 BYC 0.415493 0.863636
370 HGG 0.415493 0.885057
371 CA8 0.415493 0.783505
372 KFV 0.415493 0.791667
373 N01 0.415385 0.873418
374 V1N 0.415254 0.860759
375 6C6 0.415094 0.785714
376 WCA 0.414966 0.844444
377 NA0 0.414815 0.875
378 649 0.414634 0.708333
379 N5O 0.414141 0.740741
380 2NE 0.413793 0.844444
381 CO8 0.413793 0.844444
382 1CZ 0.413793 0.875
383 2VA 0.413462 0.844156
384 NPW 0.412698 0.813953
385 FAQ 0.412587 0.863636
386 BCA 0.412587 0.853933
387 4CA 0.412587 0.853933
388 3NZ 0.412281 0.780488
389 CO7 0.411348 0.863636
390 MYA 0.410959 0.844444
391 5F9 0.410959 0.844444
392 DCC 0.410959 0.844444
393 ST9 0.410959 0.844444
394 UCC 0.410959 0.844444
395 MFK 0.410959 0.844444
396 OZP 0.409836 0.709302
397 FA9 0.409091 0.858824
398 Z5A 0.407407 0.758242
399 N6P 0.40708 0.810127
400 TGC 0.406897 0.875
401 DAK 0.406667 0.835165
402 N5A 0.405941 0.716049
403 D3Y 0.405405 0.765432
404 KB1 0.405172 0.681818
405 SLU 0.40458 0.731183
406 7D7 0.404494 0.7
407 S0N 0.40411 0.885057
408 CIC 0.40411 0.885057
409 N9V 0.40411 0.875
410 XNP 0.403101 0.802326
411 4KX 0.402685 0.835165
412 VRT 0.401869 0.790123
413 SO8 0.401869 0.833333
414 6K6 0.401786 0.848101
415 0FQ 0.401361 0.863636
416 4CO 0.401361 0.853933
417 D5M 0.4 0.780488
418 DA 0.4 0.780488
419 HFQ 0.4 0.844444
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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