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Receptor
PDB id Resolution Class Description Source Keywords
4F8N 2.5 Å NON-ENZYME: IMMUNE X-RAY STRUCTURE OF PSAA FROM YERSINIA PESTIS, IN COMPLEX WIT GALACTOSE AND PHOSPHATE CHOLINE YERSINIA PESTIS ANTIGENS BACTERIAL PROTEINS FIMBRIAE MOLECULAR SEQUENCE DPROTEIN FOLDING IG-FOLD CELL ADHESION
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC RECOGNITION OF DU RECEPTORS BY THE HOMOPOLYMERIC PH 6 ANTIGEN (PSA) F OF YERSINIA PESTIS. PROC.NATL.ACAD.SCI.USA V. 110 1065 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAI A:201;
Invalid;
none;
submit data
59.07 C H5 N3 C(=N)...
PC A:202;
Valid;
none;
submit data
184.151 C5 H15 N O4 P C[N+]...
GAL A:204;
Valid;
none;
ic50 ~ 40 mM
180.156 C6 H12 O6 C([C@...
CL A:203;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4F8L 1.5 Å NON-ENZYME: IMMUNE X-RAY STRUCTURE OF PSAA FROM YERSINIA PESTIS, IN COMPLEX WIT GALACTOSE AND AEBSF YERSINIA PESTIS ANTIGENS BACTERIAL PROTEINS FIMBRIAE MOLECULAR SEQUENCE DPROTEIN FOLDING ALL BETA-STRAND IG-FOLD ADHESION CELL AINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC RECOGNITION OF DU RECEPTORS BY THE HOMOPOLYMERIC PH 6 ANTIGEN (PSA) F OF YERSINIA PESTIS. PROC.NATL.ACAD.SCI.USA V. 110 1065 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 4F8P ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
2 4F8O - LAT C12 H22 O11 C([C@@H]1[....
3 4F8L ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
4 4F8N ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
5 5LN4 - CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 4F8P ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
2 4F8O - LAT C12 H22 O11 C([C@@H]1[....
3 4F8L ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
4 4F8N ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
5 5LN4 - CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 5LN8 Kd = 44.3 mM GAL C6 H12 O6 C([C@@H]1[....
2 4F8P ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
3 4F8O - LAT C12 H22 O11 C([C@@H]1[....
4 4F8L ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
5 4F8N ic50 ~ 40 mM GAL C6 H12 O6 C([C@@H]1[....
6 5LN4 - CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Ligand no: 2; Ligand: GAL; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4F8L; Ligand: AES; Similar sites found with APoc: 246
This union binding pocket(no: 1) in the query (biounit: 4f8l.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3IE3 N11 None
2 3IE3 GSH None
3 4RRG A3T None
4 4M8X KGQ None
5 2YJ0 COA None
6 1B55 4IP None
7 1GVF PGH None
8 1SBR VIB None
9 5SVV FMN None
10 2QIE 8CS 1.37931
11 5LYH 7B8 1.5544
12 3A5Y KAA 2.06897
13 1USF NAP 2.06897
14 3EAU PDN 2.06897
15 3EAU NDP 2.06897
16 6EK3 OUL 2.06897
17 3UWB BB2 2.06897
18 5XVG 8FX 2.06897
19 3QFU ADP 2.06897
20 5JE0 AZ8 2.06897
21 5JE0 SAH 2.06897
22 3G5K BB2 2.06897
23 2PZ8 APC 2.75862
24 3CV3 UDP 2.75862
25 1NZY BCA 2.75862
26 6EBQ FMN 2.75862
27 1GR0 NAD 2.75862
28 1N07 FMN 2.75862
29 5MTE BB2 2.91971
30 5FII PHE 2.94118
31 2VH6 GSV 2.98507
32 1WXI AMP 3.44828
33 2RKV ZBA 3.44828
34 2PID YSA 3.44828
35 4M73 SAH 3.44828
36 4M73 M72 3.44828
37 2DXU BT5 3.44828
38 2RAB FAD 3.44828
39 1X14 NAD 3.44828
40 4XTX 590 3.44828
41 4C3Y FAD 3.44828
42 1WPY BTN 3.44828
43 2RKV COA 3.44828
44 4Q4K FMN 3.44828
45 4EIL NDP 3.44828
46 3GDH SAH 3.44828
47 6CC0 EWM 3.44828
48 1F8G NAD 3.44828
49 3NEM AMO 4.13793
50 3KYG 5GP 5GP 4.13793
51 4L50 D8X 4.13793
52 2W5P CL8 4.13793
53 4JTA NAP 4.13793
54 3SBZ MLI 4.13793
55 3LKZ SFG 4.13793
56 1V59 NAD 4.13793
57 2XVF FAD 4.13793
58 3GCZ SAM 4.13793
59 2P41 SAH 4.13793
60 4PIO SAH 4.13793
61 4I9A NCN 4.13793
62 3LZW NAP 4.13793
63 3LZW FAD 4.13793
64 3EVG SAH 4.13793
65 3AIA SAM 4.13793
66 4BGB ADP 4.13793
67 3TLJ SAH 4.13793
68 2X1L ADN 4.13793
69 5FUB SAH 4.13793
70 3GFB NAD 4.13793
71 3A8U PLP 4.13793
72 2JCB ADP 4.5
73 1TDF NAP 4.82759
74 4IV9 FAD 4.82759
75 2WSA MYA 4.82759
76 2WSA 646 4.82759
77 5YB7 FAD 4.82759
78 5YB7 ORN 4.82759
79 2ART LPA AMP 4.82759
80 5J60 FAD 4.82759
81 3EVF SAH 4.82759
82 3WLE NAD 4.82759
83 4UWJ 7L5 4.82759
84 4UWJ MYA 4.82759
85 1PQ7 ARG 4.82759
86 3BW2 FMN 4.82759
87 3RK1 ATP 4.82759
88 4XQC NAD 4.82759
89 5ZCM NDP DTT 4.82759
90 1EU1 MGD 4.82759
91 3UC5 ATP 4.82759
92 5OC1 FAD 4.82759
93 1TLL FMN 4.82759
94 5XET ME8 5.51724
95 2YVF FAD 5.51724
96 1XUJ BOZ 5.51724
97 5O0B 9FE 5.51724
98 2YVF NAD 5.51724
99 4NBI D3Y 5.51724
100 4DQ2 BTX 5.51724
101 3K56 IS3 5.51724
102 3BXF 13P 5.51724
103 3P2E SAH 5.51724
104 4XOQ F42 5.51724
105 1GET FAD 5.51724
106 1QL9 ZEN 5.51724
107 2GV8 FAD 5.51724
108 2YPI PGA 5.51724
109 5THY SAH 5.51724
110 5FFF 5XC 5.51724
111 3BXF FBP 5.51724
112 1EXB NDP 5.82524
113 6G9I CXX 6.2069
114 1ZAP A70 6.2069
115 5ULP KB1 6.2069
116 4M52 FAD 6.2069
117 3VET CP 6.2069
118 3VET ADP 6.2069
119 2OJW ADP 6.2069
120 5L2M 6ZY 6.2069
121 5THZ SAH 6.2069
122 2WCJ M21 6.2069
123 3HDY GDU 6.2069
124 3HDY FAD 6.2069
125 1QPR PPC 6.2069
126 2CXG GLC G6D ACI GLC 6.2069
127 5W4W 9WG 6.2069
128 2JFN UMA 6.2069
129 2E5V FAD 6.2069
130 4JE7 BB2 6.2069
131 1VBJ NAP 6.2069
132 5I7A 68Q 6.2069
133 4EOX 0S5 6.2069
134 2VNF ALA ARG THR M3L GLN THR ALA ARG LYS SER 6.66667
135 5ALC TIQ 6.89655
136 1KQP ADJ 6.89655
137 2C78 PUL 6.89655
138 1UM0 FMN 6.89655
139 5AR0 GB8 6.89655
140 1COY AND 6.89655
141 4UHO PLP 6.89655
142 3H0L ADP 6.89655
143 2WT2 GAL NAG GAL NAG GAL NAG 6.89655
144 1LJ8 NAD 6.89655
145 1JBW ACQ 6.89655
146 5XGX DAS DLY 6.89655
147 3H2B SAH 6.89655
148 2WME NAP 6.89655
149 3NRZ MTE 6.89655
150 1XK9 P34 6.89655
151 5NB7 8NQ 6.89655
152 6FX2 FUC C4W NAG BMA MAN NAG GAL 6.97674
153 5G3U ITW 7.58621
154 5CUQ NSC 7.58621
155 4B98 PXG 7.58621
156 3M6P BB2 7.58621
157 1KOL NAD 7.58621
158 1GZF ADP 7.58621
159 5C9P FUC 7.58621
160 5WB6 9ZM 7.58621
161 1L7E NAI 7.58621
162 5Q0F 9FA 7.58621
163 5Y72 DST 7.58621
164 5ECP ATP 8.27586
165 5ECP JAA 8.27586
166 5ECP MET 8.27586
167 5MU6 KFK 8.27586
168 5MU6 MYA 8.27586
169 2PWY SAH 8.27586
170 1GPM AMP 8.27586
171 6H3O FAD 8.27586
172 5E9W SAH 8.27586
173 2OOR NAD 8.27586
174 3AB4 LYS 8.27586
175 3RNM FAD 8.62069
176 3ELW SAM 8.96552
177 3ELW GP3 8.96552
178 1D9I 00P 8.96552
179 2NV4 SAM 8.96552
180 4B9Q ATP 8.96552
181 2OAT PFM 8.96552
182 2OO0 PLP 8.96552
183 4MZQ 1VU 9.02778
184 3L9W AMP 9.65517
185 1GJC 130 9.65517
186 5JJR SAH 9.65517
187 6GW1 CHO 9.65517
188 1WS1 BB2 9.65517
189 5DKK FMN 9.65517
190 5TE1 7A2 9.65517
191 1HE1 AF3 9.65517
192 3H86 AP5 9.89583
193 1HFS L04 10.3448
194 3A5Z KAA 10.3448
195 5L2Z 70C 10.3448
196 5MZY 8EZ 10.3448
197 3DLA NXX 10.3448
198 5BW4 SAM 10.3448
199 2OQ2 A3P 10.3448
200 4DR9 BB2 10.3448
201 1V25 ANP 10.3448
202 2E5A LAQ 11.0345
203 3ZOD HQE 11.0345
204 3ZOD FMN 11.0345
205 6F5W KG1 11.0345
206 1Q7E MET 11.4486
207 5DJU FMN 11.4754
208 5DJT FMN 11.4754
209 5FJN BE2 11.7241
210 5FJN FAD 11.7241
211 3E9I XAH 11.7241
212 2WOE AR6 11.7241
213 1SW0 PGA 11.7241
214 5HSA FAS 11.7241
215 1M5B BN1 12.4138
216 5EES NAP 12.4138
217 4IP7 FBP 12.4138
218 3PUN FUC GAL NDG FUC 12.9747
219 6DUB SAH 13.1034
220 5EYW PGA 13.1034
221 4RI1 ACO 13.1034
222 1L3I SAH 13.7931
223 1QDS PGA 13.7931
224 6AMI TRP 14.4828
225 1N2X SAM 14.4828
226 6CUZ FEV 14.4828
227 1VA6 P2S 14.4828
228 1VA6 ADP 14.4828
229 6AM8 PLT 14.4828
230 2C6Q IMP 14.4828
231 6IKG MET ALA ALA 15.1724
232 1T9D P22 15.1724
233 3TKA SAM 15.1724
234 3QFA FAD 15.5172
235 4YSX FAD 15.8621
236 1E1M FAD 15.8621
237 1E1M NAP 15.8621
238 5L0U 660 16.6667
239 2J59 GTP 17.2414
240 2QWO ADP 17.3913
241 3BBH SFG 17.931
242 3I7V B4P 18.6567
243 5E1M SAH 20.6897
244 5E1M PRO PRO LYS ARG ILE ALA 20.6897
245 5JFL NAD 22.069
246 1RYI FAD 23.4483
Pocket No.: 2; Query (leader) PDB : 4F8L; Ligand: GAL; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 4f8l.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3KXC PLM 5.06329
2 4DP3 NDP 5.51724
3 4DP3 MMV 5.51724
4 6BXL SAM 6.89655
5 2IU8 PLM 15.8621
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