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Receptor
PDB id Resolution Class Description Source Keywords
3IOB 1.8 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 1.80 ANG RESOLUTION IN COMPLEX WITH 5'-DEOXY-T HIOADENOSINE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN FRAGMENT-BASED DYNAMIC COMBINATORIAL CHEMISTRY ATP-BINDING MAGNESIUM METAL-BINDNUCLEOTIDE-BINDING
Ref.: A FRAGMENT-BASED APPROACH TO PROBING ADENOSINE RECO SITES BY USING DYNAMIC COMBINATORIAL CHEMISTRY CHEMBIOCHEM V. 10 2772 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A4D A:301;
B:302;
Valid;
Valid;
none;
none;
Kd = 380 uM
283.307 C10 H13 N5 O3 S c1nc(...
EOH A:710;
A:711;
Invalid;
Invalid;
none;
none;
submit data
46.068 C2 H6 O CCO
GOL A:701;
A:705;
A:708;
B:706;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:703;
B:704;
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: A4D; Similar ligands found: 275
No: Ligand ECFP6 Tc MDL keys Tc
1 A4D 1 1
2 RAB 0.796296 0.967742
3 XYA 0.796296 0.967742
4 ADN 0.796296 0.967742
5 5N5 0.767857 0.967742
6 5CD 0.754386 0.920635
7 EP4 0.716667 0.852941
8 M2T 0.704918 0.855072
9 DTA 0.704918 0.893939
10 MTA 0.693548 0.907692
11 3DH 0.671875 0.907692
12 LMS 0.651515 0.7375
13 AMP 0.651515 0.816901
14 ZAS 0.651515 0.84058
15 A 0.651515 0.816901
16 SRA 0.641791 0.797297
17 6RE 0.641791 0.830986
18 5AD 0.637931 0.854839
19 AOC 0.632353 0.878788
20 DSH 0.632353 0.869565
21 J7C 0.623188 0.842857
22 A2D 0.623188 0.819444
23 A3N 0.623188 0.923077
24 ABM 0.623188 0.794521
25 GJV 0.614286 0.819444
26 S4M 0.614286 0.789474
27 AT4 0.611111 0.810811
28 MAO 0.605634 0.734177
29 A12 0.605634 0.786667
30 AP2 0.605634 0.786667
31 BA3 0.605634 0.819444
32 7D7 0.6 0.846154
33 B4P 0.597222 0.819444
34 AP5 0.597222 0.819444
35 ADP 0.597222 0.819444
36 5AS 0.597222 0.714286
37 Y3J 0.596774 0.828125
38 SON 0.589041 0.763158
39 AN2 0.589041 0.808219
40 A7D 0.589041 0.909091
41 M33 0.581081 0.808219
42 AU1 0.581081 0.797297
43 CA0 0.581081 0.797297
44 MHZ 0.581081 0.75641
45 ADX 0.581081 0.759494
46 SFG 0.573333 0.850746
47 ATP 0.573333 0.819444
48 5X8 0.573333 0.893939
49 50T 0.573333 0.808219
50 ACP 0.573333 0.797297
51 HEJ 0.573333 0.819444
52 5FA 0.565789 0.819444
53 APR 0.565789 0.819444
54 PRX 0.565789 0.773333
55 AR6 0.565789 0.819444
56 AQP 0.565789 0.819444
57 APC 0.565789 0.786667
58 3AM 0.565217 0.802817
59 TAT 0.564103 0.810811
60 T99 0.564103 0.810811
61 AGS 0.558442 0.8
62 SA8 0.558442 0.794521
63 ADP PO3 0.558442 0.816901
64 A5D 0.558442 0.893939
65 SAP 0.558442 0.8
66 ADV 0.558442 0.786667
67 AD9 0.558442 0.797297
68 RBY 0.558442 0.786667
69 SAH 0.551282 0.867647
70 SAI 0.551282 0.828571
71 G5A 0.551282 0.714286
72 5CA 0.548781 0.73494
73 GAP 0.544304 0.797297
74 SAM 0.544304 0.797297
75 ANP 0.544304 0.797297
76 ACQ 0.544304 0.797297
77 S7M 0.54321 0.797297
78 A3G 0.541667 0.909091
79 NEC 0.541667 0.876923
80 3AD 0.538462 0.920635
81 AAT 0.5375 0.84507
82 5AL 0.5375 0.783784
83 EEM 0.5375 0.773333
84 A5A 0.530864 0.719512
85 ALF ADP 0.530864 0.753247
86 ATF 0.530864 0.786667
87 ADP ALF 0.530864 0.753247
88 2AM 0.528571 0.816901
89 OVE 0.527778 0.808219
90 A3S 0.526316 0.923077
91 SSA 0.52439 0.73494
92 ADP VO4 0.52439 0.783784
93 6YZ 0.52439 0.797297
94 SRP 0.52439 0.786667
95 SMM 0.52439 0.766234
96 VO4 ADP 0.52439 0.783784
97 CC5 0.52381 0.904762
98 GEK 0.52381 0.830986
99 A3P 0.52 0.791667
100 54H 0.518072 0.702381
101 52H 0.518072 0.694118
102 VMS 0.518072 0.702381
103 7D5 0.514286 0.756757
104 QQY 0.513889 0.767123
105 A3T 0.512821 0.9375
106 TSB 0.511905 0.731707
107 MAP 0.511905 0.776316
108 A22 0.511905 0.808219
109 53H 0.511905 0.694118
110 DAL AMP 0.511905 0.783784
111 8X1 0.511905 0.689655
112 9ZA 0.505882 0.74359
113 OOB 0.505882 0.783784
114 8QN 0.505882 0.783784
115 9ZD 0.505882 0.74359
116 S8M 0.505882 0.830986
117 25A 0.505882 0.794521
118 5SV 0.505882 0.734177
119 AMO 0.5 0.786667
120 LSS 0.5 0.678161
121 A1R 0.5 0.789474
122 NSS 0.5 0.714286
123 ADQ 0.5 0.821918
124 PAJ 0.5 0.769231
125 A3R 0.5 0.789474
126 4AD 0.5 0.776316
127 DSZ 0.5 0.714286
128 QQX 0.5 0.756757
129 0UM 0.5 0.808219
130 JB6 0.494382 0.766234
131 3OD 0.494382 0.797297
132 BIS 0.494382 0.766234
133 AHX 0.494253 0.779221
134 62X 0.494253 0.74359
135 DLL 0.494253 0.783784
136 NVA LMS 0.494253 0.670455
137 00A 0.494253 0.74359
138 SP1 0.493151 0.77027
139 RP1 0.493151 0.77027
140 ACK 0.493151 0.785714
141 3L1 0.492537 0.878788
142 3D1 0.492537 0.878788
143 KB1 0.488889 0.783784
144 K15 0.488636 0.763158
145 A6D 0.488636 0.786667
146 LEU LMS 0.488636 0.670455
147 9X8 0.488636 0.8
148 ADP BMA 0.488636 0.821918
149 3UK 0.488636 0.773333
150 OAD 0.488636 0.797297
151 26A 0.485294 0.865672
152 2FA 0.485294 0.895522
153 B5V 0.483146 0.763158
154 PR8 0.483146 0.7375
155 GSU 0.483146 0.694118
156 A A 0.483146 0.794521
157 WAQ 0.483146 0.74359
158 P5A 0.483146 0.681818
159 KAA 0.483146 0.689655
160 LAD 0.483146 0.746835
161 PAP 0.481481 0.805556
162 2BA 0.480519 0.788732
163 A2P 0.480519 0.777778
164 CMP 0.480519 0.8
165 5F1 0.478261 0.80597
166 9K8 0.477778 0.670455
167 NB8 0.477778 0.75641
168 TXA 0.477778 0.786667
169 1ZZ 0.477778 0.707317
170 PTJ 0.477778 0.734177
171 FYA 0.477778 0.783784
172 SXZ 0.477778 0.797297
173 ME8 0.477778 0.728395
174 25L 0.472527 0.808219
175 MYR AMP 0.472527 0.707317
176 MTP 0.470588 0.852941
177 4UV 0.468085 0.753247
178 7D3 0.467532 0.76
179 9SN 0.467391 0.734177
180 PPS 0.464286 0.7375
181 6MD 0.463768 0.921875
182 1DA 0.463768 0.967742
183 NOC 0.462687 0.873016
184 8PZ 0.462366 0.714286
185 ATP A A A 0.462366 0.805556
186 YAP 0.462366 0.753247
187 B5Y 0.462366 0.753247
188 B5M 0.462366 0.753247
189 FA5 0.462366 0.763158
190 D3Y 0.45977 0.895522
191 XAH 0.457447 0.728395
192 YSA 0.457447 0.694118
193 2VA 0.45679 0.909091
194 DQV 0.453608 0.808219
195 TYR AMP 0.452632 0.753247
196 AMP DBH 0.452632 0.797297
197 V3L 0.452381 0.794521
198 2A5 0.451219 0.773333
199 G3A 0.447917 0.75641
200 7C5 0.447917 0.794521
201 NVA 2AD 0.445783 0.857143
202 ATR 0.445783 0.791667
203 7D4 0.444444 0.76
204 AFH 0.443299 0.769231
205 ARG AMP 0.443299 0.719512
206 4UU 0.443299 0.753247
207 7MD 0.443299 0.75
208 G5P 0.443299 0.75641
209 AR6 AR6 0.443299 0.794521
210 GA7 0.443299 0.810811
211 ARJ 0.442857 0.828125
212 VRT 0.440476 0.869565
213 SO8 0.440476 0.895522
214 TAD 0.438776 0.769231
215 GTA 0.438776 0.728395
216 4YB 0.438776 0.678161
217 KH3 0.438776 0.776316
218 3NZ 0.434783 0.857143
219 LAQ 0.434343 0.728395
220 AHZ 0.434343 0.728395
221 COD 0.433962 0.72619
222 A2R 0.431818 0.808219
223 UPA 0.431373 0.789474
224 YLP 0.43 0.710843
225 48N 0.43 0.75641
226 LPA AMP 0.43 0.728395
227 101 0.428571 0.756757
228 DND 0.425743 0.786667
229 4UW 0.425743 0.725
230 6V0 0.425743 0.75641
231 NXX 0.425743 0.786667
232 NAI 0.425743 0.766234
233 TXD 0.425743 0.766234
234 NAX 0.425743 0.7375
235 UP5 0.425743 0.776316
236 A A A 0.423913 0.783784
237 AFX 0.422535 0.742857
238 WSA 0.421569 0.702381
239 649 0.421569 0.662921
240 AF3 ADP 3PG 0.421569 0.725
241 TXE 0.421569 0.766234
242 TYM 0.421569 0.763158
243 OMR 0.421569 0.719512
244 8Q2 0.417476 0.689655
245 F0P 0.417476 0.794521
246 YLC 0.417476 0.728395
247 4TC 0.417476 0.75641
248 7MC 0.417476 0.731707
249 AP0 0.417476 0.75641
250 YLB 0.417476 0.710843
251 BS5 0.415094 0.693182
252 A4P 0.413462 0.714286
253 6CR 0.410959 0.882353
254 5J9 0.410526 0.75
255 IOT 0.409524 0.702381
256 AV2 0.409091 0.746667
257 PO4 PO4 A A A A PO4 0.408602 0.777778
258 V1N 0.408163 0.794521
259 AMP NAD 0.407407 0.783784
260 BTX 0.407407 0.710843
261 T5A 0.40566 0.710843
262 139 0.40566 0.759494
263 ADJ 0.40566 0.719512
264 YLA 0.40566 0.710843
265 DA 0.405063 0.733333
266 D5M 0.405063 0.733333
267 BT5 0.40367 0.702381
268 DZD 0.40367 0.746835
269 IVH 0.402439 0.835616
270 3AT 0.402299 0.794521
271 CNA 0.401869 0.786667
272 AYB 0.401869 0.702381
273 IMO 0.4 0.753425
274 0XU 0.4 0.823529
275 AS 0.4 0.717949
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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