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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: 345
No: Ligand ECFP6 Tc MDL keys Tc
1 APC 1 1
2 ACQ 0.831169 0.986301
3 AP2 0.821918 1
4 A12 0.821918 1
5 ADV 0.805195 0.972973
6 RBY 0.805195 0.972973
7 AMP 0.777778 0.931507
8 A 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 HEJ 0.734177 0.958904
16 ATP 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 AT4 0.708861 0.921053
22 AN2 0.708861 0.945946
23 M33 0.7 0.92
24 T99 0.698795 0.921053
25 TAT 0.698795 0.921053
26 SRA 0.697368 0.883117
27 AR6 0.682927 0.932432
28 APR 0.682927 0.932432
29 ADX 0.679012 0.841463
30 CA0 0.679012 0.907895
31 AU1 0.679012 0.933333
32 ANP 0.678571 0.933333
33 AD9 0.674699 0.933333
34 SAP 0.674699 0.909091
35 AGS 0.674699 0.909091
36 ADP PO3 0.674699 0.905405
37 50T 0.670732 0.92
38 PRX 0.662651 0.858974
39 ATF 0.643678 0.921053
40 MAP 0.640449 0.909091
41 A22 0.640449 0.945946
42 GAP 0.639535 0.858974
43 TAD 0.632653 0.923077
44 5AL 0.632184 0.894737
45 SON 0.626506 0.946667
46 ADQ 0.626374 0.907895
47 ALF ADP 0.625 0.8375
48 ADP ALF 0.625 0.8375
49 LMS 0.620253 0.797619
50 VO4 ADP 0.617977 0.894737
51 SRP 0.617977 0.896104
52 ADP VO4 0.617977 0.894737
53 9ZA 0.615385 0.873418
54 25A 0.615385 0.932432
55 9ZD 0.615385 0.873418
56 XYA 0.611111 0.810811
57 RAB 0.611111 0.810811
58 ADN 0.611111 0.810811
59 25L 0.610526 0.945946
60 4AD 0.608696 0.909091
61 A3R 0.608696 0.922078
62 A1R 0.608696 0.922078
63 DAL AMP 0.604396 0.87013
64 OOB 0.597826 0.894737
65 8QN 0.597826 0.894737
66 5SV 0.597826 0.839506
67 9X8 0.595745 0.884615
68 OAD 0.595745 0.907895
69 ADP BMA 0.595745 0.883117
70 AMO 0.591398 0.921053
71 PAJ 0.591398 0.851852
72 AOC 0.585366 0.789474
73 00A 0.585106 0.85
74 AHX 0.585106 0.886076
75 DLL 0.585106 0.894737
76 PTJ 0.583333 0.8625
77 3OD 0.583333 0.907895
78 BIS 0.583333 0.897436
79 3UK 0.578947 0.883117
80 DZD 0.577982 0.923077
81 5AS 0.576471 0.752809
82 5N5 0.573333 0.786667
83 PR8 0.572917 0.864198
84 WAQ 0.572917 0.897436
85 LAD 0.572917 0.875
86 B5V 0.572917 0.871795
87 4TC 0.571429 0.910256
88 TXA 0.56701 0.896104
89 NB8 0.56701 0.886076
90 1ZZ 0.56701 0.831325
91 FYA 0.56701 0.894737
92 ME8 0.56701 0.831325
93 A4D 0.565789 0.786667
94 5CD 0.565789 0.773333
95 ATP A A A 0.565657 0.893333
96 A3P 0.564706 0.931507
97 7D5 0.5625 0.868421
98 PAP 0.561798 0.945205
99 MYR AMP 0.561224 0.809524
100 G5P 0.558824 0.886076
101 M2T 0.556962 0.707317
102 A A 0.556701 0.906667
103 9SN 0.555556 0.839506
104 G2P 0.553191 0.923077
105 7D3 0.552941 0.894737
106 UP5 0.552381 0.884615
107 TXD 0.552381 0.873418
108 JB6 0.55102 0.873418
109 2A5 0.550562 0.907895
110 FA5 0.55 0.896104
111 YAP 0.55 0.884615
112 B5Y 0.55 0.860759
113 B5M 0.55 0.860759
114 G3A 0.54902 0.886076
115 3AM 0.548781 0.891892
116 A2P 0.546512 0.917808
117 7D4 0.545455 0.894737
118 XAH 0.544554 0.853659
119 ATR 0.544444 0.931507
120 EP4 0.544304 0.725
121 AFH 0.543689 0.875
122 GA7 0.543689 0.896104
123 4UV 0.539216 0.860759
124 TYR AMP 0.539216 0.860759
125 GTA 0.538462 0.853659
126 DQV 0.538462 0.92
127 G5A 0.538462 0.772727
128 NAI 0.537736 0.873418
129 DTA 0.5375 0.779221
130 3DH 0.536585 0.74359
131 LAQ 0.533333 0.831325
132 AHZ 0.533333 0.788235
133 MTA 0.530864 0.74359
134 ARG AMP 0.528846 0.821429
135 4UU 0.528846 0.860759
136 7MD 0.528846 0.853659
137 AR6 AR6 0.528846 0.881579
138 48N 0.528302 0.886076
139 LPA AMP 0.528302 0.809524
140 ITT 0.52809 0.905405
141 AMP DBH 0.524272 0.858974
142 NAX 0.523364 0.864198
143 4UW 0.523364 0.829268
144 DND 0.523364 0.896104
145 NXX 0.523364 0.896104
146 6V0 0.523364 0.8625
147 IMO 0.523256 0.891892
148 A4P 0.522936 0.813953
149 HFD 0.521739 0.909091
150 A5A 0.521277 0.77907
151 TSB 0.520833 0.790698
152 TXE 0.518519 0.873418
153 OMR 0.518519 0.843373
154 2AM 0.518072 0.905405
155 6RE 0.517647 0.753086
156 S4M 0.517241 0.681818
157 V3L 0.516129 0.932432
158 SSA 0.515789 0.793103
159 YLP 0.514019 0.833333
160 AP0 0.513761 0.8625
161 UPA 0.513761 0.873418
162 139 0.513514 0.864198
163 T5A 0.513514 0.855422
164 PPS 0.510638 0.841463
165 VMS 0.510417 0.761364
166 A2R 0.510417 0.945946
167 54H 0.510417 0.761364
168 52H 0.510417 0.752809
169 CNA 0.508929 0.896104
170 ZAS 0.505882 0.7375
171 J7C 0.505747 0.7625
172 A3N 0.505747 0.75641
173 5X8 0.505495 0.75641
174 8X1 0.505155 0.747253
175 53H 0.505155 0.752809
176 5CA 0.505155 0.793103
177 TYM 0.504587 0.896104
178 AF3 ADP 3PG 0.504587 0.829268
179 IOT 0.504505 0.845238
180 80F 0.504348 0.833333
181 ADJ 0.5 0.843373
182 7MC 0.5 0.833333
183 AMP NAD 0.5 0.87013
184 OVE 0.5 0.87013
185 YLC 0.5 0.853659
186 YLB 0.5 0.833333
187 P5A 0.49505 0.758242
188 NSS 0.494949 0.793103
189 DSZ 0.494949 0.793103
190 LSS 0.494949 0.755556
191 6AD 0.494737 0.875
192 MAO 0.494382 0.77381
193 DSH 0.494253 0.740741
194 A3D 0.491379 0.883117
195 F2R 0.491228 0.855422
196 9K8 0.490196 0.691489
197 NVA LMS 0.49 0.747253
198 AV2 0.489583 0.881579
199 COD 0.486957 0.825581
200 4TA 0.486957 0.821429
201 NAD 0.486957 0.894737
202 YLA 0.486726 0.833333
203 LEU LMS 0.485149 0.747253
204 NA7 0.485149 0.972973
205 3AT 0.484211 0.958904
206 GJV 0.483146 0.743902
207 AYB 0.482456 0.823529
208 5AD 0.480519 0.716216
209 KAA 0.480392 0.766667
210 GSU 0.480392 0.772727
211 71V 0.477778 0.873418
212 A3G 0.477273 0.792208
213 7D7 0.474359 0.736842
214 G A A A 0.474138 0.839506
215 BTX 0.474138 0.855422
216 6C6 0.473684 0.896104
217 SFG 0.473118 0.766234
218 DAT 0.473118 0.92
219 YSA 0.471698 0.772727
220 PO4 PO4 A A A A PO4 0.470588 0.866667
221 BT5 0.470085 0.845238
222 AVV 0.47 0.910256
223 SMM 0.469388 0.701149
224 SAM 0.46875 0.705882
225 6IA 0.46875 0.829268
226 DTP 0.46875 0.92
227 A7D 0.467391 0.792208
228 M24 0.466667 0.819277
229 SA8 0.463158 0.722892
230 A5D 0.463158 0.779221
231 NAE 0.46281 0.860759
232 MHZ 0.462366 0.712644
233 PGS 0.462366 0.85
234 8PZ 0.462264 0.793103
235 NAJ PZO 0.462185 0.817073
236 DA 0.460674 0.893333
237 D5M 0.460674 0.893333
238 NEC 0.460674 0.717949
239 EAD 0.459677 0.841463
240 2SA 0.459184 0.921053
241 NAQ 0.459016 0.839506
242 SAH 0.458333 0.759494
243 SAI 0.458333 0.75
244 Y3J 0.45679 0.697368
245 A A A 0.456311 0.92
246 AAM 0.455556 0.931507
247 6K6 0.455446 0.893333
248 ZID 0.455285 0.883117
249 S7M 0.454545 0.705882
250 YLY 0.454545 0.823529
251 4YB 0.454545 0.755556
252 AMZ 0.453488 0.88
253 C2R 0.453488 0.868421
254 A3S 0.451613 0.802632
255 Z5A 0.451613 0.772727
256 7DD 0.451613 0.945205
257 U A 0.45 0.873418
258 7C5 0.449541 0.7875
259 101 0.449438 0.868421
260 A G 0.449153 0.85
261 EEM 0.44898 0.705882
262 NAJ PYZ 0.447154 0.77907
263 N6P 0.446602 0.878378
264 ARU 0.446602 0.829268
265 AIR 0.445783 0.864865
266 U A G G 0.445378 0.85
267 P1H 0.445312 0.821429
268 NDE 0.445312 0.896104
269 N0B 0.443548 0.833333
270 A U 0.443478 0.8375
271 NIA 0.443182 0.792683
272 A3T 0.442105 0.789474
273 GEK 0.441176 0.753086
274 GP2 0.438776 0.923077
275 DDS 0.438776 0.868421
276 WSA 0.438596 0.781609
277 7DT 0.4375 0.945205
278 0WD 0.436975 0.886076
279 8BR 0.434783 0.871795
280 AAT 0.434343 0.722892
281 TXP 0.432203 0.886076
282 GGZ 0.431373 0.795181
283 NJP 0.428571 0.909091
284 A6D 0.428571 0.717647
285 FB0 0.427481 0.83908
286 NDC 0.427481 0.8625
287 649 0.426087 0.758242
288 7RA 0.423913 0.918919
289 NDP 0.423729 0.886076
290 0UM 0.423077 0.714286
291 8Q2 0.422414 0.766667
292 QQY 0.422222 0.78481
293 ACK 0.422222 0.826667
294 RGT 0.422018 0.921053
295 FDA 0.421053 0.825581
296 CC5 0.419753 0.808219
297 ANZ 0.419643 0.771084
298 62X 0.419048 0.681818
299 APU 0.418803 0.860759
300 6FA 0.41791 0.833333
301 128 0.417391 0.75
302 ODP 0.416667 0.875
303 3AD 0.416667 0.797297
304 TM1 0.416667 0.747126
305 K15 0.415094 0.697674
306 2BA 0.414894 0.878378
307 CMP 0.414894 0.864865
308 V1N 0.414414 0.881579
309 S8M 0.413462 0.775
310 7RP 0.413043 0.890411
311 2VA 0.412371 0.769231
312 12D 0.412281 0.758621
313 NPW 0.411765 0.876543
314 SFD 0.411765 0.729167
315 FAS 0.411765 0.843373
316 FAD 0.411765 0.843373
317 2FA 0.411765 0.782051
318 QQX 0.411111 0.775
319 62F 0.410072 0.853659
320 AS 0.408602 0.848101
321 FAI 0.408602 0.88
322 RMB 0.408602 0.837838
323 NZQ 0.408333 0.898734
324 GCP 0.407767 0.910256
325 SXZ 0.407407 0.72619
326 RP1 0.406593 0.810127
327 SP1 0.406593 0.810127
328 EO7 0.404255 0.761364
329 NVA 2AD 0.40404 0.753086
330 D3Y 0.403846 0.782051
331 KB1 0.40367 0.714286
332 A C A C 0.403226 0.817073
333 SLU 0.403226 0.744444
334 N01 0.403226 0.87013
335 G 0.402062 0.871795
336 5GP 0.402062 0.871795
337 XNP 0.401639 0.841463
338 NMN AMP PO4 0.401639 0.8375
339 DCA 0.4 0.837209
340 ETB 0.4 0.825581
341 FNK 0.4 0.797753
342 3D1 0.4 0.789474
343 3L1 0.4 0.789474
344 VRT 0.4 0.7625
345 SO8 0.4 0.759494
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: 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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