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