Receptor
PDB id Resolution Class Description Source Keywords
1N2H 2 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF A PANTOTHENATE SYNTHETASE FROM M. TUBER COMPLEX WITH A REACTION INTERMEDIATE, 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 A: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...
MN A:901;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
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: 371
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 ADP 0.674419 0.884615
16 B4P 0.674419 0.884615
17 AP5 0.674419 0.884615
18 TXA 0.670103 0.923077
19 YAP 0.666667 0.864198
20 FA5 0.666667 0.875
21 AN2 0.666667 0.873418
22 PRX 0.662921 0.8625
23 AMP 0.662651 0.858974
24 A 0.662651 0.858974
25 ADX 0.659091 0.802326
26 ABM 0.658824 0.860759
27 DLL 0.65625 0.897436
28 OOB 0.652632 0.897436
29 ACP 0.651685 0.8625
30 ATP 0.651685 0.884615
31 50T 0.651685 0.85
32 AR6 0.644444 0.909091
33 AQP 0.644444 0.884615
34 5FA 0.644444 0.884615
35 APR 0.644444 0.909091
36 00A 0.639175 0.853659
37 YLP 0.638095 0.837209
38 AGS 0.637363 0.841463
39 AD9 0.637363 0.8625
40 SAP 0.637363 0.841463
41 1ZZ 0.636364 0.857143
42 3UK 0.632653 0.886076
43 AMP MG 0.627907 0.814815
44 ATF 0.62766 0.851852
45 WAQ 0.626263 0.853659
46 PR8 0.626263 0.845238
47 TYM 0.626168 0.875
48 AP2 0.625 0.851852
49 DAL AMP 0.625 0.897436
50 A12 0.625 0.851852
51 ACQ 0.623656 0.8625
52 ANP 0.623656 0.8625
53 GAP 0.623656 0.886076
54 AHX 0.622449 0.865854
55 YLB 0.62037 0.858824
56 YLC 0.62037 0.857143
57 3OD 0.62 0.935065
58 SRA 0.616279 0.817073
59 OAD 0.616162 0.935065
60 9SN 0.607843 0.843373
61 AU1 0.604396 0.8625
62 5SV 0.602041 0.821429
63 25A 0.602041 0.860759
64 AYB 0.598214 0.848837
65 A1R 0.59596 0.853659
66 SON 0.593407 0.875
67 A22 0.591837 0.873418
68 APC 0.591398 0.851852
69 4UV 0.590476 0.864198
70 TAT 0.589474 0.851852
71 YLA 0.589286 0.816092
72 4UW 0.587156 0.855422
73 ADP MG 0.586957 0.82716
74 ADV 0.585106 0.875
75 RBY 0.585106 0.875
76 LAQ 0.583333 0.813953
77 XAH 0.580952 0.813953
78 BEF ADP 0.580645 0.807229
79 ADP BEF 0.580645 0.807229
80 ADQ 0.58 0.910256
81 4UU 0.579439 0.864198
82 48N 0.577982 0.888889
83 COD 0.573913 0.894118
84 BIS 0.572816 0.831325
85 FYA 0.572816 0.82716
86 ADP PO3 0.568421 0.858974
87 25L 0.567308 0.873418
88 52H 0.565657 0.818182
89 YLY 0.563025 0.848837
90 ATP MG 0.5625 0.82716
91 IOT 0.552632 0.806818
92 MYR AMP 0.552381 0.835294
93 TYR AMP 0.551402 0.851852
94 AFH 0.550459 0.855422
95 N0B 0.54918 0.816092
96 AP0 0.548673 0.843373
97 ALF ADP 0.545455 0.797619
98 ADP ALF 0.545455 0.797619
99 NAI 0.544643 0.853659
100 TXD 0.544643 0.853659
101 TSB 0.544554 0.795455
102 MAP 0.544554 0.841463
103 G3A 0.541284 0.843373
104 ANP MG 0.54 0.819277
105 ADP VO4 0.54 0.85
106 VO4 ADP 0.54 0.85
107 TXE 0.539823 0.853659
108 OMR 0.539823 0.869048
109 AOC 0.538462 0.75
110 G5P 0.536364 0.843373
111 AMP DBH 0.53211 0.839506
112 5AS 0.531915 0.758242
113 GTA 0.531532 0.835294
114 NAX 0.530973 0.823529
115 NXX 0.530973 0.898734
116 DND 0.530973 0.898734
117 6V0 0.530973 0.843373
118 A5A 0.53 0.784091
119 BT5 0.529412 0.786517
120 53H 0.529412 0.818182
121 JB6 0.528302 0.809524
122 ARG AMP 0.526786 0.804598
123 A3D 0.525 0.886076
124 M24 0.52459 0.823529
125 ADP BMA 0.52381 0.886076
126 VMS 0.519608 0.806818
127 54H 0.519608 0.806818
128 A A 0.518868 0.8375
129 ADN 0.518072 0.792208
130 RAB 0.518072 0.792208
131 XYA 0.518072 0.792208
132 TAD 0.517857 0.833333
133 5CD 0.517647 0.734177
134 CNA 0.516949 0.875
135 G5A 0.515152 0.758242
136 ALF ADP 3PG 0.513043 0.811765
137 AF3 ADP 3PG 0.513043 0.811765
138 LA8 ALF 3PG 0.513043 0.811765
139 2A5 0.510204 0.839506
140 SSA 0.509804 0.777778
141 7MD 0.508929 0.857143
142 LPA AMP 0.508772 0.793103
143 UPA 0.508621 0.876543
144 T5A 0.508475 0.816092
145 ADJ 0.508475 0.804598
146 5N5 0.505882 0.769231
147 A3P 0.505263 0.858974
148 PAP 0.50505 0.871795
149 LSS 0.504762 0.8
150 NSS 0.504762 0.758242
151 UP5 0.504348 0.864198
152 A4P 0.504274 0.797753
153 A4D 0.5 0.769231
154 EP4 0.5 0.775
155 NVA LMS 0.5 0.76087
156 5CA 0.5 0.777778
157 ATP A A A 0.5 0.848101
158 AHZ 0.5 0.813953
159 NAE 0.496 0.8875
160 NAD 0.495868 0.873418
161 4TC 0.495726 0.843373
162 7MC 0.495726 0.858824
163 LEU LMS 0.495327 0.8
164 3DH 0.494505 0.728395
165 DTA 0.494382 0.719512
166 M2T 0.494382 0.756098
167 EAD 0.492188 0.845238
168 NAQ 0.492063 0.865854
169 DSZ 0.490566 0.777778
170 PPS 0.490196 0.781609
171 EEM 0.490196 0.712644
172 ATR 0.49 0.858974
173 MTA 0.488889 0.75
174 ARU 0.485981 0.811765
175 5X8 0.484848 0.740741
176 SFG 0.484848 0.728395
177 BTX 0.483607 0.775281
178 7D5 0.483516 0.802469
179 139 0.483333 0.845238
180 AR6 AR6 0.482456 0.860759
181 SMM 0.480769 0.727273
182 DZD 0.479675 0.833333
183 7D3 0.479167 0.82716
184 6RE 0.478723 0.697674
185 P1H 0.477273 0.847059
186 GSU 0.477064 0.758242
187 KAA 0.477064 0.734043
188 P5A 0.477064 0.726316
189 A2R 0.47619 0.897436
190 6AD 0.475728 0.833333
191 NAD IBO 0.47541 0.8875
192 SA8 0.475248 0.729412
193 7D4 0.474747 0.82716
194 ITT 0.474747 0.835443
195 A2P 0.474227 0.846154
196 A3G 0.473684 0.775
197 3AM 0.473118 0.846154
198 FB0 0.470149 0.822222
199 A3T 0.47 0.818182
200 YSA 0.469027 0.73913
201 J7C 0.46875 0.705882
202 DCA 0.468254 0.883721
203 ETB 0.468254 0.894118
204 ZAS 0.468085 0.702381
205 NDE 0.466165 0.851852
206 V3L 0.466019 0.884615
207 SAM 0.466019 0.712644
208 ZID 0.465116 0.8625
209 S4M 0.463918 0.67033
210 GJV 0.463918 0.689655
211 FDA 0.463235 0.808989
212 FNK 0.460993 0.822222
213 COA 0.460938 0.883721
214 0T1 0.460938 0.883721
215 NAJ PZO 0.460317 0.8
216 MAO 0.459184 0.738636
217 DSH 0.458333 0.686047
218 SAI 0.456311 0.714286
219 SAH 0.456311 0.722892
220 NA7 0.454545 0.851852
221 GEK 0.453704 0.717647
222 A3N 0.453608 0.740741
223 IMO 0.453608 0.822785
224 S7M 0.45283 0.693182
225 3AT 0.451923 0.860759
226 CAO 0.450382 0.853933
227 COS 0.450382 0.863636
228 AMX 0.450382 0.894118
229 30N 0.450382 0.808511
230 A7D 0.45 0.731707
231 WSA 0.45 0.747253
232 A3S 0.45 0.78481
233 0UM 0.449541 0.741176
234 6FA 0.449275 0.837209
235 7C5 0.448276 0.771084
236 G A A A 0.448 0.821429
237 0WD 0.448 0.843373
238 CMX 0.44697 0.905882
239 SCO 0.44697 0.905882
240 2AM 0.446809 0.858974
241 A5D 0.446602 0.719512
242 OXK 0.444444 0.885057
243 FCX 0.443609 0.875
244 ACO 0.443609 0.853933
245 FAM 0.443609 0.863636
246 2SA 0.443396 0.875
247 AV2 0.443396 0.814815
248 NEC 0.443299 0.746835
249 FAD 0.442857 0.847059
250 SFD 0.442857 0.734694
251 FAS 0.442857 0.847059
252 AMP NAD 0.442748 0.875
253 5AD 0.44186 0.701299
254 AVV 0.440367 0.821429
255 HAX 0.440298 0.863636
256 NJP 0.44 0.864198
257 6IA 0.438095 0.855422
258 NDC 0.437956 0.821429
259 2MC 0.437956 0.826087
260 FYN 0.437037 0.883721
261 3KK 0.437037 0.863636
262 4TA 0.436508 0.784091
263 P5F 0.436242 0.820225
264 NAJ PYZ 0.435115 0.802326
265 1HE 0.434783 0.844444
266 CA6 0.433824 0.783505
267 SOP 0.433824 0.863636
268 COK 0.433824 0.863636
269 MCD 0.433824 0.885057
270 U A G G 0.433071 0.809524
271 OVE 0.43299 0.82716
272 62X 0.432432 0.727273
273 NZQ 0.432 0.833333
274 COO 0.431655 0.863636
275 MHZ 0.431373 0.7
276 1VU 0.430657 0.853933
277 CMC 0.430657 0.885057
278 NMX 0.430657 0.817204
279 CO6 0.430657 0.863636
280 62F 0.430556 0.857143
281 F2N 0.430464 0.791209
282 71V 0.43 0.809524
283 A6D 0.428571 0.666667
284 K15 0.428571 0.704545
285 A A A 0.428571 0.82716
286 4YB 0.428571 0.741935
287 ODP 0.428571 0.833333
288 MC4 0.428571 0.817204
289 FAY 0.427586 0.835294
290 SCD 0.427536 0.905882
291 CAJ 0.427536 0.885057
292 DAT 0.427184 0.804878
293 1GZ 0.425532 0.853933
294 RFL 0.424658 0.83908
295 DTP 0.424528 0.804878
296 IVC 0.42446 0.873563
297 3HC 0.42446 0.873563
298 MLC 0.42446 0.885057
299 BCO 0.42446 0.863636
300 A1S 0.42446 0.863636
301 NDP 0.424 0.843373
302 Y3J 0.422222 0.6625
303 CAA 0.421429 0.873563
304 MCA 0.421429 0.875
305 YE1 0.421429 0.873563
306 SXZ 0.421053 0.77381
307 AMZ 0.421053 0.835443
308 C2R 0.421053 0.848101
309 TXP 0.420635 0.843373
310 AAT 0.420561 0.670455
311 HXC 0.41958 0.844444
312 GRA 0.41958 0.885057
313 APU 0.419355 0.841463
314 SCA 0.41844 0.885057
315 2CP 0.41844 0.875
316 GGZ 0.418182 0.758621
317 PGS 0.417476 0.788235
318 PO4 PO4 A A A A PO4 0.415929 0.822785
319 COW 0.415493 0.853933
320 COF 0.415493 0.844444
321 3CP 0.415493 0.885057
322 CA8 0.415493 0.783505
323 2KQ 0.415493 0.865169
324 BYC 0.415493 0.863636
325 IRC 0.415493 0.873563
326 HGG 0.415493 0.885057
327 N01 0.415385 0.873418
328 V1N 0.415254 0.860759
329 6C6 0.415094 0.785714
330 WCA 0.414966 0.844444
331 NA0 0.414815 0.875
332 649 0.414634 0.708333
333 1CZ 0.413793 0.875
334 CO8 0.413793 0.844444
335 2NE 0.413793 0.844444
336 2VA 0.413462 0.844156
337 NPW 0.412698 0.813953
338 FAQ 0.412587 0.863636
339 BCA 0.412587 0.853933
340 4CA 0.412587 0.853933
341 3NZ 0.412281 0.780488
342 CO7 0.411348 0.863636
343 UCC 0.410959 0.844444
344 MFK 0.410959 0.844444
345 DCC 0.410959 0.844444
346 ST9 0.410959 0.844444
347 5F9 0.410959 0.844444
348 MYA 0.410959 0.844444
349 CNV FAD 0.409396 0.771739
350 FA9 0.409091 0.858824
351 Z5A 0.407407 0.758242
352 N6P 0.40708 0.810127
353 TGC 0.406897 0.875
354 DAK 0.406667 0.835165
355 D3Y 0.405405 0.765432
356 KB1 0.405172 0.681818
357 SLU 0.40458 0.731183
358 7D7 0.404494 0.7
359 S0N 0.40411 0.885057
360 CIC 0.40411 0.885057
361 XNP 0.403101 0.802326
362 4KX 0.402685 0.835165
363 VRT 0.401869 0.790123
364 SO8 0.401869 0.833333
365 6K6 0.401786 0.848101
366 NAD CJ3 0.401361 0.769231
367 0FQ 0.401361 0.863636
368 4CO 0.401361 0.853933
369 DA 0.4 0.780488
370 HFQ 0.4 0.844444
371 D5M 0.4 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JRX S1A 0.03478 0.40027 1.66113
2 3ZIU LSS 0.00000576 0.41197 1.99336
3 2PID YSA 0.00001517 0.41256 2.24719
4 1PFY MSP 0.000009007 0.41365 2.32558
5 2YLN CYS 0.03763 0.41859 3.18021
6 3C8Z 5CA 0.00001508 0.55124 3.32226
7 4E2J MOF 0.01038 0.41359 3.6
8 5UFS 1TA 0.02043 0.40034 3.62903
9 1G27 BB1 0.0266 0.40308 4.16667
10 4GQY AMP 0.02535 0.42033 4.24242
11 3R9V DXC 0.002825 0.42978 4.31894
12 1R6T TYM 0.0001066 0.4568 4.65116
13 4J75 TYM 0.000005874 0.43172 4.88998
14 4IZY 1J2 0.02476 0.40178 5.31561
15 1R4W GSH 0.03057 0.41247 5.75221
16 2QTR NXX 0.0001706 0.407 5.82011
17 1S9D AFB 0.03721 0.41143 6.40394
18 2X1L ADN 0.00006608 0.5435 6.97674
19 3ND6 ATP 0.0001626 0.40209 7.30897
20 3HUN ZZ7 0.03785 0.41468 8.30565
21 2XG5 EC5 0.01024 0.45217 8.7156
22 2XG5 EC2 0.01024 0.45217 8.7156
23 5BXV MGP 0.02564 0.42693 9.09091
24 3KFL ME8 0.0000005149 0.44981 9.63455
25 1WS1 BB2 0.03719 0.40174 12.8205
26 3KP6 SAL 0.008535 0.45594 13.245
27 3HL4 CDC 0.001182 0.46333 14.4068
28 1N1D C2G 0.003558 0.42834 17.0543
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