Receptor
PDB id Resolution Class Description Source Keywords
1N2E 1.6 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF A PANTOTHENATE SYNTHETASE FROM M. TUBER COMPLEX WITH AMPCPP AND PANTOATE 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
APC A:801;
B:802;
Valid;
Valid;
none;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
EOH A:704;
B:701;
B:702;
B:703;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
46.068 C2 H6 O CCO
GOL A:502;
B:501;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:901;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
PAF A:1001;
Valid;
none;
submit data
147.149 C6 H11 O4 CC(C)...
SO4 A:602;
B:601;
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: APC; Similar ligands found: 367
No: Ligand ECFP6 Tc MDL keys Tc
1 APC 1 1
2 ACQ 0.831169 0.986301
3 A12 0.821918 1
4 AP2 0.821918 1
5 ADV 0.805195 0.972973
6 RBY 0.805195 0.972973
7 A 0.777778 0.931507
8 AMP 0.777778 0.931507
9 ADP 0.763158 0.958904
10 ACP 0.75641 0.986301
11 6YZ 0.756098 0.986301
12 A2D 0.746667 0.932432
13 AP5 0.74026 0.932432
14 B4P 0.74026 0.932432
15 ATP 0.734177 0.958904
16 HEJ 0.734177 0.958904
17 BA3 0.727273 0.932432
18 5FA 0.725 0.958904
19 AQP 0.725 0.958904
20 ABM 0.723684 0.881579
21 45A 0.723684 0.881579
22 AN2 0.708861 0.945946
23 AT4 0.708861 0.921053
24 M33 0.7 0.92
25 TAT 0.698795 0.921053
26 T99 0.698795 0.921053
27 SRA 0.697368 0.883117
28 ADP MG 0.6875 0.905405
29 AR6 0.682927 0.932432
30 APR 0.682927 0.932432
31 AU1 0.679012 0.933333
32 ADX 0.679012 0.841463
33 CA0 0.679012 0.907895
34 ANP 0.678571 0.933333
35 ATP MG 0.674699 0.905405
36 AD9 0.674699 0.933333
37 SAP 0.674699 0.909091
38 APC MG 0.674699 0.932432
39 ADP PO3 0.674699 0.905405
40 AGS 0.674699 0.909091
41 KG4 0.670732 0.907895
42 50T 0.670732 0.92
43 PRX 0.662651 0.858974
44 HQG 0.647727 0.945946
45 ATF 0.643678 0.921053
46 A22 0.640449 0.945946
47 MAP 0.640449 0.909091
48 GAP 0.639535 0.858974
49 TAD 0.632653 0.923077
50 8LE 0.632184 0.860759
51 5AL 0.632184 0.894737
52 SON 0.626506 0.946667
53 ADQ 0.626374 0.907895
54 ALF ADP 0.625 0.8375
55 ADP ALF 0.625 0.8375
56 LMS 0.620253 0.797619
57 VO4 ADP 0.617977 0.894737
58 8LH 0.617977 0.871795
59 SRP 0.617977 0.896104
60 ADP VO4 0.617977 0.894737
61 9ZA 0.615385 0.873418
62 9ZD 0.615385 0.873418
63 25A 0.615385 0.932432
64 RAB 0.611111 0.810811
65 XYA 0.611111 0.810811
66 ADN 0.611111 0.810811
67 25L 0.610526 0.945946
68 4AD 0.608696 0.909091
69 A3R 0.608696 0.922078
70 A1R 0.608696 0.922078
71 8LQ 0.604396 0.896104
72 DAL AMP 0.604396 0.87013
73 OOB 0.597826 0.894737
74 5SV 0.597826 0.839506
75 8QN 0.597826 0.894737
76 OZV 0.597826 0.932432
77 9X8 0.595745 0.884615
78 ADP BMA 0.595745 0.883117
79 OAD 0.595745 0.907895
80 PAJ 0.591398 0.851852
81 AMO 0.591398 0.921053
82 AOC 0.585366 0.789474
83 DLL 0.585106 0.894737
84 00A 0.585106 0.85
85 AHX 0.585106 0.886076
86 BIS 0.583333 0.897436
87 PTJ 0.583333 0.8625
88 3OD 0.583333 0.907895
89 3UK 0.578947 0.883117
90 DZD 0.577982 0.923077
91 5AS 0.576471 0.752809
92 5N5 0.573333 0.786667
93 WAQ 0.572917 0.897436
94 PR8 0.572917 0.864198
95 B5V 0.572917 0.871795
96 LAD 0.572917 0.875
97 4TC 0.571429 0.910256
98 TXA 0.56701 0.896104
99 1ZZ 0.56701 0.831325
100 NB8 0.56701 0.886076
101 FYA 0.56701 0.894737
102 ME8 0.56701 0.831325
103 5CD 0.565789 0.773333
104 A4D 0.565789 0.786667
105 ATP A A A 0.565657 0.893333
106 ATP A 0.565657 0.893333
107 A3P 0.564706 0.931507
108 7D5 0.5625 0.868421
109 PAP 0.561798 0.945205
110 MYR AMP 0.561224 0.809524
111 G5P 0.558824 0.886076
112 M2T 0.556962 0.707317
113 A A 0.556701 0.906667
114 9SN 0.555556 0.839506
115 G2P 0.553191 0.923077
116 7D3 0.552941 0.894737
117 UP5 0.552381 0.884615
118 TXD 0.552381 0.873418
119 JB6 0.55102 0.873418
120 2A5 0.550562 0.907895
121 B5M 0.55 0.860759
122 FA5 0.55 0.896104
123 YAP 0.55 0.884615
124 B5Y 0.55 0.860759
125 G3A 0.54902 0.886076
126 3AM 0.548781 0.891892
127 A2P 0.546512 0.917808
128 7D4 0.545455 0.894737
129 XAH 0.544554 0.853659
130 ATR 0.544444 0.931507
131 EP4 0.544304 0.725
132 GA7 0.543689 0.896104
133 AFH 0.543689 0.875
134 H1Q 0.539326 0.868421
135 4UV 0.539216 0.860759
136 TYR AMP 0.539216 0.860759
137 DQV 0.538462 0.92
138 GTA 0.538462 0.853659
139 G5A 0.538462 0.772727
140 NAI 0.537736 0.873418
141 DTA 0.5375 0.779221
142 3DH 0.536585 0.74359
143 LAQ 0.533333 0.831325
144 AHZ 0.533333 0.788235
145 MTA 0.530864 0.74359
146 4UU 0.528846 0.860759
147 AR6 AR6 0.528846 0.881579
148 ARG AMP 0.528846 0.821429
149 7MD 0.528846 0.853659
150 48N 0.528302 0.886076
151 LPA AMP 0.528302 0.809524
152 ITT 0.52809 0.905405
153 AMP DBH 0.524272 0.858974
154 NAX 0.523364 0.864198
155 DND 0.523364 0.896104
156 NXX 0.523364 0.896104
157 6V0 0.523364 0.8625
158 4UW 0.523364 0.829268
159 IMO 0.523256 0.891892
160 A4P 0.522936 0.813953
161 HFD 0.521739 0.909091
162 JSQ 0.521739 0.909091
163 A5A 0.521277 0.77907
164 TSB 0.520833 0.790698
165 OMR 0.518519 0.843373
166 TXE 0.518519 0.873418
167 2AM 0.518072 0.905405
168 6RE 0.517647 0.753086
169 6MZ 0.517241 0.893333
170 S4M 0.517241 0.681818
171 V3L 0.516129 0.932432
172 SSA 0.515789 0.793103
173 YLP 0.514019 0.833333
174 UPA 0.513761 0.873418
175 AP0 0.513761 0.8625
176 139 0.513514 0.864198
177 T5A 0.513514 0.855422
178 PPS 0.510638 0.841463
179 54H 0.510417 0.761364
180 VMS 0.510417 0.761364
181 52H 0.510417 0.752809
182 A2R 0.510417 0.945946
183 CNA 0.508929 0.896104
184 ZAS 0.505882 0.7375
185 J7C 0.505747 0.7625
186 A3N 0.505747 0.75641
187 5X8 0.505495 0.75641
188 8X1 0.505155 0.747253
189 5CA 0.505155 0.793103
190 53H 0.505155 0.752809
191 TYM 0.504587 0.896104
192 AF3 ADP 3PG 0.504587 0.829268
193 IOT 0.504505 0.845238
194 80F 0.504348 0.833333
195 OVE 0.5 0.87013
196 AMP NAD 0.5 0.87013
197 YLB 0.5 0.833333
198 7MC 0.5 0.833333
199 ADJ 0.5 0.843373
200 YLC 0.5 0.853659
201 P5A 0.49505 0.758242
202 DSZ 0.494949 0.793103
203 NSS 0.494949 0.793103
204 LSS 0.494949 0.755556
205 NO7 0.494845 0.896104
206 6AD 0.494737 0.875
207 MAO 0.494382 0.77381
208 DSH 0.494253 0.740741
209 A3D 0.491379 0.883117
210 F2R 0.491228 0.855422
211 9K8 0.490196 0.691489
212 NVA LMS 0.49 0.747253
213 AV2 0.489583 0.881579
214 4TA 0.486957 0.821429
215 COD 0.486957 0.825581
216 NAD 0.486957 0.894737
217 YLA 0.486726 0.833333
218 LEU LMS 0.485149 0.747253
219 NA7 0.485149 0.972973
220 3AT 0.484211 0.958904
221 GJV 0.483146 0.743902
222 AYB 0.482456 0.823529
223 5AD 0.480519 0.716216
224 GSU 0.480392 0.772727
225 KAA 0.480392 0.766667
226 71V 0.477778 0.873418
227 A3G 0.477273 0.792208
228 7D7 0.474359 0.736842
229 BTX 0.474138 0.855422
230 G A A A 0.474138 0.839506
231 6C6 0.473684 0.896104
232 SFG 0.473118 0.766234
233 DAT 0.473118 0.92
234 YSA 0.471698 0.772727
235 PO4 PO4 A A A A PO4 0.470588 0.866667
236 BT5 0.470085 0.845238
237 AVV 0.47 0.910256
238 SMM 0.469388 0.701149
239 DTP 0.46875 0.92
240 6IA 0.46875 0.829268
241 SAM 0.46875 0.705882
242 A7D 0.467391 0.792208
243 M24 0.466667 0.819277
244 J4G 0.466019 0.909091
245 A5D 0.463158 0.779221
246 SA8 0.463158 0.722892
247 NAE 0.46281 0.860759
248 PGS 0.462366 0.85
249 MHZ 0.462366 0.712644
250 8PZ 0.462264 0.793103
251 NAJ PZO 0.462185 0.817073
252 D5M 0.460674 0.893333
253 DA 0.460674 0.893333
254 NEC 0.460674 0.717949
255 EAD 0.459677 0.841463
256 KOY 0.459459 0.772152
257 2SA 0.459184 0.921053
258 NAQ 0.459016 0.839506
259 SAH 0.458333 0.759494
260 SAI 0.458333 0.75
261 B1U 0.457944 0.712766
262 LQJ 0.457944 0.881579
263 Y3J 0.45679 0.697368
264 A A A 0.456311 0.92
265 AAM 0.455556 0.931507
266 6K6 0.455446 0.893333
267 ZID 0.455285 0.883117
268 S7M 0.454545 0.705882
269 4YB 0.454545 0.755556
270 YLY 0.454545 0.823529
271 C2R 0.453488 0.868421
272 AMZ 0.453488 0.88
273 A3S 0.451613 0.802632
274 Z5A 0.451613 0.772727
275 7DD 0.451613 0.945205
276 U A 0.45 0.873418
277 7C5 0.449541 0.7875
278 101 0.449438 0.868421
279 A G 0.449153 0.85
280 EEM 0.44898 0.705882
281 NAJ PYZ 0.447154 0.77907
282 N6P 0.446602 0.878378
283 ARU 0.446602 0.829268
284 AIR 0.445783 0.864865
285 U A G G 0.445378 0.85
286 P1H 0.445312 0.821429
287 NDE 0.445312 0.896104
288 N5O 0.444444 0.75641
289 N0B 0.443548 0.833333
290 A U 0.443478 0.8375
291 NIA 0.443182 0.792683
292 A3T 0.442105 0.789474
293 GEK 0.441176 0.753086
294 GP2 0.438776 0.923077
295 DDS 0.438776 0.868421
296 WSA 0.438596 0.781609
297 7DT 0.4375 0.945205
298 0WD 0.436975 0.886076
299 8BR 0.434783 0.871795
300 N5A 0.434783 0.730769
301 AAT 0.434343 0.722892
302 TXP 0.432203 0.886076
303 GGZ 0.431373 0.795181
304 A6D 0.428571 0.717647
305 NJP 0.428571 0.909091
306 NDC 0.427481 0.8625
307 FB0 0.427481 0.83908
308 649 0.426087 0.758242
309 7RA 0.423913 0.918919
310 NDP 0.423729 0.886076
311 0UM 0.423077 0.714286
312 8Q2 0.422414 0.766667
313 QQY 0.422222 0.78481
314 ACK 0.422222 0.826667
315 RGT 0.422018 0.921053
316 FDA 0.421053 0.825581
317 CC5 0.419753 0.808219
318 ANZ 0.419643 0.771084
319 62X 0.419048 0.681818
320 APU 0.418803 0.860759
321 6FA 0.41791 0.833333
322 128 0.417391 0.75
323 3AD 0.416667 0.797297
324 TM1 0.416667 0.747126
325 ODP 0.416667 0.875
326 K15 0.415094 0.697674
327 2BA 0.414894 0.878378
328 CMP 0.414894 0.864865
329 V1N 0.414414 0.881579
330 S8M 0.413462 0.775
331 7RP 0.413043 0.890411
332 2VA 0.412371 0.769231
333 12D 0.412281 0.758621
334 FAD 0.411765 0.843373
335 2FA 0.411765 0.782051
336 NPW 0.411765 0.876543
337 FAS 0.411765 0.843373
338 SFD 0.411765 0.729167
339 QQX 0.411111 0.775
340 62F 0.410072 0.853659
341 AS 0.408602 0.848101
342 RMB 0.408602 0.837838
343 FAI 0.408602 0.88
344 NZQ 0.408333 0.898734
345 GCP 0.407767 0.910256
346 SXZ 0.407407 0.72619
347 SP1 0.406593 0.810127
348 RP1 0.406593 0.810127
349 EO7 0.404255 0.761364
350 NVA 2AD 0.40404 0.753086
351 D3Y 0.403846 0.782051
352 KB1 0.40367 0.714286
353 N01 0.403226 0.87013
354 A C A C 0.403226 0.817073
355 SLU 0.403226 0.744444
356 5GP 0.402062 0.871795
357 2TM 0.402062 0.835443
358 G 0.402062 0.871795
359 NMN AMP PO4 0.401639 0.8375
360 XNP 0.401639 0.841463
361 ETB 0.4 0.825581
362 DCA 0.4 0.837209
363 SO8 0.4 0.759494
364 3L1 0.4 0.789474
365 FNK 0.4 0.797753
366 VRT 0.4 0.7625
367 3D1 0.4 0.789474
Ligand no: 2; Ligand: PAF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PAF 1 1
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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