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Receptor
PDB id Resolution Class Description Source Keywords
2BVE 2.2 Å NON-ENZYME: IMMUNE STRUCTURE OF THE N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH 2-PHENYL-PROP5AC MUS MUSCULUS IMMUNE SYSTEM IMMUNOGLOBULIN LECTIN SUPERFAMILY CARBOHYDRATE BINDING SIGLEC INHIBITOR DESIGN CELL ADHESION
Ref.: CRYSTALLOGRAPHIC AND IN SILICO ANALYSIS OF THE SIALOSIDE-BINDING CHARACTERISTICS OF THE SIGLEC SIALOADHESIN. J.MOL.BIOL. V. 365 1469 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PH5 A:1120;
B:1119;
Valid;
Valid;
none;
none;
ic50 = 215 uM
413.419 C19 H27 N O9 CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BVE 2.2 Å NON-ENZYME: IMMUNE STRUCTURE OF THE N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH 2-PHENYL-PROP5AC MUS MUSCULUS IMMUNE SYSTEM IMMUNOGLOBULIN LECTIN SUPERFAMILY CARBOHYDRATE BINDING SIGLEC INHIBITOR DESIGN CELL ADHESION
Ref.: CRYSTALLOGRAPHIC AND IN SILICO ANALYSIS OF THE SIALOSIDE-BINDING CHARACTERISTICS OF THE SIGLEC SIALOADHESIN. J.MOL.BIOL. V. 365 1469 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PH5; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PH5 1 1
2 MN0 0.53012 0.851852
3 18D 0.52439 0.865385
4 MNA 0.493976 0.818182
5 423 0.471698 0.662338
6 BND 0.44898 0.807018
7 425 0.423423 0.662338
8 MUS 0.420561 0.766667
9 NGE 0.413793 0.846154
10 NGC 0.413793 0.846154
11 4U0 0.403509 0.888889
12 4U1 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BVE; Ligand: PH5; Similar sites found with APoc: 252
This union binding pocket(no: 1) in the query (biounit: 2bve.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1CLU DBG None
2 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU None
3 4OHU 2TK None
4 4OHU NAD None
5 3O7J 2AL None
6 1JIF CU BLM None
7 5YW5 ADE None
8 1WN3 HXC None
9 4R57 ACO None
10 4YBN FAD None
11 3E5H GNP None
12 1Q3P GLU ALA GLN THR ARG LEU None
13 1HFS L04 None
14 1L6O SER LEU LYS LEU MET THR THR VAL None
15 5OVV ACE ILE GLU SER THR GLU ILE None
16 2CYE COA None
17 5KJK 6T1 1.68067
18 5KJK SAM 1.68067
19 3B99 U51 1.68067
20 4QC6 30N 1.68067
21 4CS4 ANP 1.68067
22 4CS4 AXZ 1.68067
23 6GBX S77 1.68067
24 1S17 GNR 1.68067
25 1F9A ATP 1.68067
26 4IPH 1FJ 2.52101
27 3E85 BSU 2.52101
28 3D78 NBB 2.52101
29 5AX9 4KT 2.52101
30 1U7Z PMT 2.52101
31 3S2Y FMN 2.52101
32 4P5E N6P 2.52101
33 5E6O TRP GLU GLU LEU 2.54237
34 2VNF ALA ARG THR M3L GLN THR ALA ARG LYS SER 3.33333
35 3HXU A5A 3.36134
36 5TO8 7FM 3.36134
37 5CJ3 52G 3.36134
38 3WR7 COA 3.36134
39 2JLD AG1 3.36134
40 3F7Z 34O 3.36134
41 1CT9 GLN 3.36134
42 3CH6 311 4.20168
43 3CH6 NAP 4.20168
44 4JIZ TYR HIS SEP VAL VAL ARG TYR ALA 4.20168
45 4EOY ASN ASP TRP LEU LEU PRO SER TYR 4.20168
46 2ZD8 MER 4.20168
47 5XDT MB3 4.20168
48 6AC9 ANP 4.20168
49 1IYK MIM 4.20168
50 2Y4O DLL 4.20168
51 4FFS BIG 4.20168
52 2P3I MNA 4.20168
53 2VSU ACO 4.20168
54 5FA8 SAM 4.20168
55 4I54 1C1 4.20168
56 5L83 ASP TRP GLU ILE VAL 4.46429
57 5WXH ALA ARG THR M3L GLN THR ALA 4.7619
58 2P4T NAP 4.83871
59 2BSA NAP 5.04202
60 2BSA FAD 5.04202
61 2P4Y C03 5.04202
62 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 5.04202
63 6DQU GLY ILE ILE ASN THR LEU 5.04202
64 4MIB 28M 5.04202
65 4RF7 ARG 5.04202
66 3EM0 CHD 5.04202
67 2AMV BIN 5.04202
68 4Z5W TYS ILE TYS THR GLN 5.04202
69 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 5.04202
70 1PG4 COA 5.04202
71 1PG4 PRX 5.04202
72 4FJU NAI 5.04202
73 5OKT 9XK 5.04202
74 4FJU GLV 5.04202
75 5W4W 9WG 5.04202
76 2GQ2 NAP 5.04202
77 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 5.06329
78 1XNK XS2 5.10204
79 2ZTG A5A 5.88235
80 5CCM 4ZX 5.88235
81 5CCM SAM 5.88235
82 3AQV TAK 5.88235
83 1YB5 NAP 5.88235
84 3FC2 IBI 5.88235
85 1B7Y FYA 5.88235
86 4OXI GAP 5.88235
87 5TA6 79D 5.88235
88 5UR1 YY9 5.88235
89 3KRU FMN 5.88235
90 3FW3 GLC 5.88235
91 3E5A VX6 5.88235
92 1ZC3 GNP 5.88235
93 4KVG GTP 5.88235
94 2V1O COA 5.88235
95 5VW2 FDA 6.72269
96 5VW2 NAP 6.72269
97 2Z23 LYS LYS LYS 6.72269
98 5EOB 5QQ 6.72269
99 1NME 159 6.72269
100 2ART LPA AMP 6.72269
101 1RY2 AMP 6.72269
102 1I7M CG 6.72269
103 3E7O 35F 6.72269
104 3TTZ 07N 6.72269
105 3PTG 932 6.72269
106 2C94 TSF 6.72269
107 3R6K FUC GAL GLA 6.72269
108 1G27 BB1 6.72269
109 5EYK 5U5 6.77966
110 3ZJ0 ACO 6.79612
111 4O6W ACE PRO LEU 2SO SER TPO NH2 7.56302
112 4BTK DTQ 7.56302
113 4NFN 2KC 7.56302
114 4F9U PBD 7.56302
115 2RKV ZBA 7.56302
116 2RKV COA 7.56302
117 5IBP ACE ASP GLU VAL ASP 0QE 7.56302
118 3ZXR P3S 7.56302
119 4YZC STU 7.56302
120 4BUY F37 7.56302
121 3ZXR IQ1 7.56302
122 1KQ4 FAD 7.56302
123 3GGF GVD 7.56302
124 5BVE 4VG 7.56302
125 3P3G 3P3 7.56302
126 3P3G UKW 7.56302
127 1II5 GLU 7.56302
128 4UWH JXM 7.56302
129 2HKA C3S 7.56302
130 2F57 23D 7.56302
131 4II2 ATP 7.56302
132 1W2D 4IP 7.56302
133 1W2D ADP 7.56302
134 2J3M PRI 8.40336
135 2J3M ATP 8.40336
136 5YYF PHQ GLN THR ALA ARG LYS NH2 FOA 8.40336
137 1B7H LYS NLE LYS 8.40336
138 3TCT 3MI 8.40336
139 4RPL FAD 8.40336
140 4RPL 3UC 8.40336
141 2ED4 FAD 8.40336
142 4FAI PBD 8.40336
143 4NVQ 2OD 8.40336
144 5JFT ACE ASP GLU VAL ASP 0QE 8.40336
145 5IOR RBF 8.40336
146 5IOR DUS 8.40336
147 5IOR FAD 8.40336
148 4LO6 SIA GAL 8.40336
149 2GU8 796 8.40336
150 6GWR FEW 8.40336
151 2X06 NAD 8.40336
152 5DEY 59T 8.40336
153 4MZQ 1VU 8.40336
154 1MWH GTG 8.40336
155 1VA6 ADP 9.2437
156 5KIQ SIA GAL NAG FUC 9.2437
157 5FI4 5XV 9.2437
158 5WHT SIA 9.2437
159 5A89 FMN 9.2437
160 5A89 ADP 9.2437
161 6CEN ACE GLY VAL NLE ARG ILE NH2 9.2437
162 1KQB FMN 9.2437
163 1KQB BEZ 9.2437
164 5XVG 8FX 9.2437
165 4D57 ARG AMP 9.2437
166 5DXT 5H5 9.2437
167 1SG4 CO8 9.2437
168 1EC9 XYH 10.084
169 5DK4 ATP 10.084
170 5DK4 5BX 10.084
171 3O84 HTJ 10.084
172 2RGO FAD 10.084
173 2V0C ANZ 10.084
174 5JZJ AN2 10.084
175 4G17 0VN 10.303
176 3PE2 E1B 10.9244
177 3ILR SGN IXD 10.9244
178 4HWT 1B2 10.9244
179 4GR5 APC 10.9244
180 4U03 TLL 11.7647
181 4U03 GTP 11.7647
182 4MNS 2AX 11.7647
183 1W7F ICT 11.7647
184 3M8U GDS 11.7647
185 2Y91 98J 11.7647
186 4KS7 X4Z 11.7647
187 2OOR TXP 11.7647
188 1G51 AMO 11.7647
189 3LXK MI1 11.7647
190 4YZN 4K5 12.605
191 3SBD GNP 12.605
192 4DS0 A2G GAL NAG FUC 13.4454
193 5LIA 6XN 13.4454
194 3E9I XAH 13.4454
195 3NEM AMO 13.4454
196 3A5Z KAA 13.4454
197 5HI5 63Q 13.4454
198 5YF9 NIO 13.4454
199 3A5Y KAA 13.4454
200 6FNU FAD 13.4454
201 1E96 GTP 13.4454
202 5U3B 7TD 13.4454
203 3GD9 GLC BGC BGC BGC 13.4454
204 1BH2 GSP 13.4454
205 2WKQ GTP 13.4454
206 5F1R 42O 14.2857
207 3NYQ MCA 14.2857
208 3NYQ AMP 14.2857
209 4EUU BX7 14.2857
210 1TAD ALF 14.2857
211 1TAD GDP 14.2857
212 1G63 FMN 14.2857
213 3R5J ACE ALA ASP VAL ALA ASA 15
214 2GYI HYA 15.126
215 3RS8 APR 15.126
216 3BIY 01K 15.126
217 2OJW ADP 15.126
218 4EIL CB3 15.126
219 1W6U HXC 15.126
220 2RCU BUJ 15.9664
221 3SJK LYS PRO VAL LEU ARG THR ALA 15.9664
222 3CIP ATP 15.9664
223 6C1S EFV 16.8067
224 2XGT NSS 17.6471
225 3TAY MN0 17.6471
226 1USF FMN 17.6471
227 1PZO CBT 18.4874
228 5TUZ SAM 18.4874
229 5TUZ 7L6 18.4874
230 5L0U 660 18.4874
231 4ZTE 4RL 19.3277
232 5V59 8X1 20.1681
233 3IES M24 20.1681
234 6GZD LCI 21.8487
235 5LXT GTP 22.6891
236 4PYW ACE THR THR ALA ILE NH2 22.6891
237 5WO4 B7V 22.6891
238 5DQ8 FLF 23.5294
239 2WEL K88 23.5294
240 5EHZ 5NZ 26.0504
241 1H5T DAU 26.8908
242 4DVR 0LY 28.5714
243 1RV0 NDG 30.2521
244 3UBQ SIA GAL 30.2521
245 1RV0 DAN 30.2521
246 4PO2 ASN ARG LEU LEU LEU THR GLY 34.4538
247 5VL2 9EG 36.9748
248 2HRL SIA GAL SIA BGC NGA CEQ 38.5827
249 5VM0 9EG 38.6555
250 5VKM GAL SIA 42.8571
251 1IIM TTP 43.6975
252 5LFV SIA GAL NAG 47.8992
Pocket No.: 2; Query (leader) PDB : 2BVE; Ligand: PH5; Similar sites found with APoc: 91
This union binding pocket(no: 2) in the query (biounit: 2bve.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 2UX9 FMN None
2 1JYQ MAZ PTR PTM ASN None
3 2FXU ATP None
4 4F07 FAD None
5 4P9Z NMI PTR 02K ASN NH2 None
6 3GQK ATP None
7 1IM8 SAI None
8 5YLT SFG 1.68067
9 5YLT C7N 1.68067
10 4O1M NAD 2.52101
11 1R1Q ACE ARG GLU PTR VAL ASN VAL 3
12 4KQR VPP 3.36134
13 2G86 UMP 3.36134
14 1JE1 GMP 3.36134
15 1W0H AMP 3.36134
16 4UMX NAP 4.20168
17 5O1I 9GH 4.20168
18 4KXL 6C6 4.20168
19 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 4.20168
20 5AK0 8V1 4.20168
21 2XNJ FAD 4.20168
22 4DA6 GA2 4.20168
23 3E7W AMP 5.04202
24 2JEV NHQ 5.04202
25 1AMU AMP 5.04202
26 3U40 ADN 5.04202
27 2PGJ N1C 5.34351
28 1Z6T ADP 5.88235
29 1NFS DED 5.88235
30 1Y8Q ATP 5.88235
31 5D9G GLU ASN LEU TYR PHE GLN 5.88235
32 3OYZ ACO 6.72269
33 5FA6 FMN 6.72269
34 5FA6 NAP 6.72269
35 5FA6 FAD 6.72269
36 1PVN MZP 6.72269
37 5H5J FAD 6.72269
38 3KJD 78P 6.72269
39 5O59 GS1 GLC GS1 6.72269
40 4AFH L0B 6.72269
41 1Z34 2FD 7.56302
42 2C6Q IMP 7.56302
43 4PU5 ANP 7.56302
44 2H21 SAM 7.56302
45 4MOB ADP 7.56302
46 2EXX NAP 7.56302
47 5N5U AMP 7.56302
48 5N5U 7N8 7.56302
49 1EWY FAD 8.16327
50 1ISI NCA 8.40336
51 1ISI ENQ 8.40336
52 4TSZ ACE GLN ALC ASP LEU ZCL 8.40336
53 4NVQ SAH 8.40336
54 3DHV DAL AMP 8.40336
55 1AFS NAP 8.40336
56 2WZM NA7 8.40336
57 2EW5 Y12 8.40336
58 3O3R NAP 8.40336
59 3KRB NAP 9.2437
60 4B2Z P5S 9.2437
61 1VA6 P2S 9.2437
62 4QAR ADE 9.2437
63 5TVF CGQ 10.084
64 3SVL FMN 10.084
65 2WSA 646 10.084
66 2WSA MYA 10.084
67 5LRT ADP 10.084
68 1I1E DM2 10.084
69 2ICK DMA 10.084
70 3DLG GWE 10.9244
71 4BMX ADE 11.7647
72 3TNF GNP 11.7647
73 6AYR BIG 11.7647
74 4WKB TDI 12.605
75 2ODE ALF GDP 12.605
76 3LVW GSH 14.2857
77 4RDI ATP 14.2857
78 5EOO CIT 15.126
79 6F4W FMC 15.126
80 5OVX AY5 15.9664
81 5NWD 9C8 18.3673
82 5MSD AMP 18.4874
83 4D79 ATP 18.4874
84 2G5C NAD 21.0084
85 5ALC TIQ 21.8487
86 2R4J FAD 23.5294
87 2R4J 13P 23.5294
88 2W5Z SAH 26.0504
89 5T0B SIA GAL NAG 28.5714
90 4BH1 SIA GAL NAG 30.2521
91 1FQK GDP 31.9328
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