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Receptor
PDB id Resolution Class Description Source Keywords
4RHS 1.92 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF GD2 BOUND PLTB SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI SUGAR BINDING MOTIF SUGAR BINDING SUGAR SUGAR BINDING PRO
Ref.: HOST ADAPTATION OF A BACTERIAL TOXIN FROM THE HUMAN SALMONELLA TYPHI. CELL(CAMBRIDGE,MASS.) V. 159 1290 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:202;
B:201;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
SIA SIA GAL E:201;
C:201;
Valid;
Valid;
none;
none;
submit data
760.652 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RHS 1.92 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF GD2 BOUND PLTB SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI SUGAR BINDING MOTIF SUGAR BINDING SUGAR SUGAR BINDING PRO
Ref.: HOST ADAPTATION OF A BACTERIAL TOXIN FROM THE HUMAN SALMONELLA TYPHI. CELL(CAMBRIDGE,MASS.) V. 159 1290 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 4RHS - SIA SIA GAL n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4RHS - SIA SIA GAL n/a n/a
2 5WHT - 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 35 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGC GAL NGA POL AZI n/a n/a
3 4RHS - SIA SIA GAL n/a n/a
4 5WHT - SIA C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA SIA GAL; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA SIA GAL 1 1
2 GAL SIA 0.835294 0.943396
3 SIA SIA GLA BGC 0.754717 1
4 BGC SIA SIA GAL 0.754717 1
5 SIA SIA GAL NGA GAL SIA 0.723214 1
6 SIA SIA GAL NGA GAL 0.701754 1
7 SIA 2FG 0.673684 0.877193
8 SIA SIA SIA SIA SIA SIA SIA 0.659574 0.981132
9 SLB SIA SIA 0.659574 0.981132
10 SLB SIA 0.648936 0.981132
11 SIA SIA 0.648936 0.981132
12 SIA GAL A2G 0.628571 0.981132
13 NGA GAL SIA 0.628571 0.981132
14 SIA SIA SIA 0.626263 0.981132
15 GAL BGC SIA 0.622642 0.943396
16 SIA GAL BGC 0.622642 0.943396
17 SIA GAL GLC 0.622642 0.943396
18 BGC GAL SIA 0.622642 0.943396
19 BGC SIA GAL 0.622642 0.943396
20 GLA GLC SIA 0.622642 0.943396
21 SIA GAL SIA BGC NGA 0.617886 1
22 SIA GAL SIA GLC NGA 0.617886 1
23 SIA GAL 0.612245 0.907407
24 NAG SIA GAL 0.607477 0.981132
25 GAL SIA NGA GAL SIA 0.607143 0.981132
26 SIA GAL NGA 0.587156 0.981132
27 BGC GAL CEQ SLB NGA GAL SIA SIA 0.577778 0.854839
28 SIA GAL NAG 0.576577 0.928571
29 FUC NDG GAL SIA 0.57265 0.981132
30 SIA GLA NAG FUC 0.57265 0.981132
31 SIA GAL NDG FUC 0.57265 0.981132
32 NAG FUC SIA GAL 0.57265 0.981132
33 SIA GAL NAG FUC 0.57265 0.981132
34 NDG FUC SIA GAL 0.57265 0.981132
35 SIA GAL NGS 0.568965 0.776119
36 GAL SIA NGA GAL 0.565217 0.981132
37 SIA GAL NGA GAL 0.565217 0.981132
38 NGC MBG 0.563107 0.890909
39 SIA 2FG NAG 0.5625 0.912281
40 SIA GAL NAG GAL 0.561404 0.962963
41 SIA GAL NAG SIA 0.560345 0.962963
42 NAG GAL NGC 0.556522 0.944444
43 SIA GAL NDG SIA 0.547009 0.928571
44 SIA GAL MAG FUC 0.546219 0.944444
45 SIA GLA NGS FUC 0.539683 0.776119
46 BGC GAL SIA NGA GAL SIA 0.536585 0.981132
47 BGC GAL SIA SIA GAL NGA 0.536585 0.981132
48 SIA GAL SIA BGC NGA CEQ 0.536232 0.815385
49 MN0 GAL GLC 0.526316 0.907407
50 GAL NGA GAL SIA 0.512605 0.962963
51 SLT 0.504425 0.924528
52 BGC GAL SIA NGA 0.504065 0.981132
53 GAL BGC SIA NGA 0.504065 0.981132
54 SIA GAL BGC NGA 0.504065 0.981132
55 SIA NAG GAL GAL 0.5 0.962963
56 GAL NGA GAL BGC SIA 0.496063 0.981132
57 GAL NGA SIA GAL BGC 0.496063 0.981132
58 SIA GAL BGC NGA GAL 0.496063 0.981132
59 BGC GAL SIA NGA GAL 0.496063 0.981132
60 4U2 0.491228 0.962264
61 NGC GAL NGA POL AZI 0.484375 0.772727
62 GAL NAG SIA GAL 0.483871 0.962963
63 SIA NAG GAL 0.470588 0.928571
64 NAG GAL SIA 0.462185 0.962963
65 SIA GAL BGC 16C 0.461538 0.854839
66 MNA 0.457447 0.836364
67 BGC 18C GAL SIA 0.455172 0.854839
68 GAL TNR SIA 0.448 0.928571
69 SIA NAG 0.445455 0.928571
70 4U0 0.429752 0.907407
71 SIA GAL NAG GAL BGC 0.422222 0.962963
72 BGC GAL NAG SIA GAL 0.422222 0.962963
73 SIA GAL NAG GAL GLC 0.422222 0.962963
74 4U1 0.414634 0.944444
75 SIA 0.410526 0.811321
76 SLB 0.410526 0.811321
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RHS; Ligand: SIA SIA GAL; Similar sites found with APoc: 189
This union binding pocket(no: 1) in the query (biounit: 4rhs.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1O44 852 None
2 1PZO CBT None
3 3EM0 CHD None
4 2P3C 3TL None
5 2J9C ATP None
6 2P3B 3TL None
7 2RIF AMP None
8 2WYV NAD None
9 6C8X BVR None
10 3KV8 FAH None
11 2UX9 FMN None
12 3KH5 AMP 1.63934
13 3KH5 ADP 1.63934
14 2FXU BID 1.63934
15 5OJI ISN 1.63934
16 5OJI NAP 1.63934
17 3NCQ ATP 1.68067
18 3TA2 AKG 1.69492
19 3TA2 ATP 1.69492
20 4P9Z NMI PTR 02K ASN NH2 1.7094
21 1JYQ MAZ PTR PTM ASN 2.08333
22 1XOC VAL ASP SER LYS ASN THR SER SER TRP 2.45902
23 5CCM 4ZX 2.45902
24 5CCM SAM 2.45902
25 2ZD8 MER 2.45902
26 3BNK FMN 2.45902
27 3HDY FAD 3.27869
28 3HDY GDU 3.27869
29 3HDY FDA 3.27869
30 2P3I MNA 3.27869
31 1ZQ5 E04 3.27869
32 1ZQ5 NAP 3.27869
33 3TAY MN0 3.27869
34 3EWK FAD 3.27869
35 2YJP CYS 3.27869
36 3OZV FAD 3.27869
37 1RLJ FMN 3.27869
38 4L4V 1VY 3.27869
39 2Q3O FMN 3.27869
40 1B7H LYS NLE LYS 4.09836
41 4RPL FAD 4.09836
42 3F5A SIA GAL NAG 4.09836
43 2BII MTV 4.09836
44 1FND A2P 4.09836
45 1FND FAD 4.09836
46 4RPL 3UC 4.09836
47 3VO1 FAD 4.09836
48 4B0T ADP 4.09836
49 4MO2 FDA 4.09836
50 3GFZ C2E 4.09836
51 4MO2 FAD 4.09836
52 4H8N NDP 4.09836
53 6C1S EFV 4.09836
54 2Z3U CRR 4.09836
55 1I8T FAD 4.09836
56 3D78 NBB 4.20168
57 2PD4 NAD 4.36364
58 2PD4 DCN 4.36364
59 5O96 SAM 4.89796
60 1G51 AMO 4.91803
61 3ZOD HQE 4.91803
62 3ZOD FMN 4.91803
63 6F8B CXH 4.91803
64 1L6O SER LEU LYS LEU MET THR THR VAL 4.91803
65 3OJF NDP 4.91803
66 3OJF IMJ 4.91803
67 2E1T MLC 4.91803
68 4D42 W0I 4.91803
69 4D42 NAP 4.91803
70 2ART LPA AMP 4.91803
71 5KJK SAM 4.91803
72 5KJK 6T1 4.91803
73 4Z87 GDP 4.91803
74 4P5Z Q7M 4.91803
75 5LFV SIA GAL NAG 4.91803
76 5N2D 8J8 4.91803
77 2E5A LAQ 4.91803
78 3JQQ A2P 4.91803
79 3JQQ FAD 4.91803
80 4K30 NLG 4.91803
81 5IUC SIA GAL A2G 4.91803
82 1AFS NAP 5.7377
83 3MHP FAD 5.7377
84 3WR7 COA 5.7377
85 4ONT SIA GAL BGC 5.7377
86 2QTZ FAD 5.7377
87 2FGE ALA ALA LEU THR ARG ALA 5.7377
88 2QTZ NAP 5.7377
89 1X54 4AD 6.55738
90 2A9D MTE 6.55738
91 3NEM AMO 6.55738
92 3PE2 E1B 6.55738
93 3NTY NAP 6.55738
94 3NTY 5P3 6.55738
95 4OHU 2TK 6.55738
96 4BXK 1IU 6.55738
97 4OHU NAD 6.55738
98 1JIL 485 6.55738
99 2VNF ALA ARG THR M3L GLN THR ALA ARG LYS SER 6.66667
100 5GJH SER ASP PTR MET ASN MET THR PRO 7
101 1R1Q ACE ARG GLU PTR VAL ASN VAL 7
102 2OFD NGA 7.04225
103 2OFE NAG 7.04225
104 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 7.36842
105 5AYT L6Y 7.37705
106 1B7Y FYA 7.37705
107 3IES M24 7.37705
108 5OGX FAD 7.37705
109 1EWY FAD 7.37705
110 1SM4 FAD 7.37705
111 1TLL FAD 7.37705
112 4DQL NAP 7.37705
113 4DQL FAD 7.37705
114 5H5J FAD 7.37705
115 1F20 FAD 7.37705
116 5LYH 7B8 8.19672
117 5N5U 7N8 8.19672
118 3QFS FAD 8.19672
119 3FJO FAD 8.19672
120 4USI ATP 8.19672
121 5MRH Q9Z 8.19672
122 1OG1 TAD 8.19672
123 5FLJ QUE 8.19672
124 3W2E NAD 8.48709
125 3W2E FAD 8.48709
126 3E9I XAH 9.01639
127 6DQU GLY ILE ILE ASN THR LEU 9.01639
128 5Z46 8XL 9.01639
129 1QG6 TCL 9.01639
130 1SOX MTE 9.83607
131 4CS4 AXZ 9.83607
132 4CS4 ANP 9.83607
133 2D37 NAD 9.83607
134 2D37 FMN 9.83607
135 4Z3X 4KX 9.83607
136 5NWD 9C8 9.83607
137 1YZQ GNP 9.83607
138 4BUY F37 9.83607
139 4Z3X MTE 9.83607
140 5LEF GTP 9.83607
141 2YB9 HA0 9.83607
142 2Y8E GNP 9.83607
143 1USF NAP 10.1124
144 1USF FMN 10.1124
145 2XGT NSS 10.6557
146 1V97 MTE 10.6557
147 1FIQ MTE 10.6557
148 1FIQ SAL 10.6557
149 3NRZ MTE 10.6557
150 3NRZ HPA 10.6557
151 1W6U HXC 10.6557
152 3T4L ZEA 10.6557
153 3I9L N1C 10.6557
154 1T36 ORN 11.4754
155 4B52 RDF 11.4754
156 4CA5 3EF 11.4754
157 4FOU C2E 11.4754
158 1RZX ACE VAL LYS GLU SER LEU VAL 12.2449
159 4LO6 SIA GAL 12.2951
160 4ZEI LAO 12.2951
161 4B2Z P5S 12.2951
162 4DS0 A2G GAL NAG FUC 13.1148
163 3ZXR P3S 13.9344
164 3ZXR IQ1 13.9344
165 1QFY NAP 13.9344
166 1QFY FAD 13.9344
167 5GXU FAD 13.9344
168 4LRL TTP 13.9344
169 2RDG NDG FUC SIA GAL 14.7541
170 1QD0 RR6 14.7541
171 3A5Y KAA 15.5738
172 3A5Z KAA 15.5738
173 4F07 FAD 15.5738
174 4FAJ LEU VAL THR LEU VAL PHE VAL 15.5738
175 4PJT 2YQ 16.3934
176 2XTS MTE 17.2131
177 4XPL ACO 17.2131
178 3TCT 3MI 18.0328
179 3HRD MCN 18.0328
180 1WN3 HXC 19.6721
181 1C1X HFA 21.3115
182 1BW9 PPY 21.3115
183 3HY8 PLP 21.3115
184 3HY8 FMN 21.3115
185 1GAW FAD 23.7705
186 4OFJ HIS 23.7705
187 3A7R LAQ 24.5902
188 5WA0 MSS 25.4098
189 5WHU SIA GAL 49.1803
Pocket No.: 2; Query (leader) PDB : 4RHS; Ligand: SIA SIA GAL; Similar sites found with APoc: 76
This union binding pocket(no: 2) in the query (biounit: 4rhs.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 5NKN LOC None
3 3U2U UDP None
4 4R57 ACO None
5 4N82 FMN 0.819672
6 5YAP NAI 1.63934
7 5YAP 8S0 1.63934
8 1QO8 FAD 2.45902
9 1TV5 A26 2.45902
10 4AVB ACO 3.27869
11 1NMK SFM 3.27869
12 3HVJ 705 3.27869
13 1AKV FMN 3.27869
14 4LOO SB4 4.09836
15 4O97 NTX 4.09836
16 6GAQ FMN 4.09836
17 3GD4 NAD 4.91803
18 4MSG 2C6 4.91803
19 4U9U FAD 4.91803
20 5DEX 5E0 4.91803
21 5HW4 SAM 4.91803
22 4OXI GAP 4.91803
23 2RC5 FAD 4.91803
24 4D7E FAD 5.7377
25 3S5W FAD 5.7377
26 2XIQ MLC 5.7377
27 2QRK AMP 5.7377
28 4G1V FAD 5.7377
29 1Q19 APC 5.7377
30 3BQ5 HCS 6.55738
31 5F1R 42O 6.55738
32 1RYI FAD 6.55738
33 5W8E SXZ 6.55738
34 1RYI GOA 6.55738
35 6ASZ GLN THR ALA ARG M3L SER 7.24638
36 5W76 GDP 7.37705
37 1D2E GDP 7.37705
38 2C77 GNP 7.37705
39 2C78 GNP 7.37705
40 4G5G GDP 7.37705
41 5VW2 FDA 7.37705
42 5VW2 NAP 7.37705
43 5TWB FAD 7.37705
44 2R4J 13P 7.37705
45 2R4J FAD 7.37705
46 4AG8 AXI 7.37705
47 3T64 DU3 7.37705
48 1TLL FMN 7.37705
49 4ZW3 4S9 7.37705
50 4TWP AXI 8.19672
51 5VL2 9EG 8.19672
52 6EQS BV8 8.19672
53 1SDW IYT 8.19672
54 1NU4 MLA 8.24742
55 1QG6 NAD 9.01639
56 1V35 NAI 9.11854
57 3VC1 SAH 9.83607
58 3VC1 GST 9.83607
59 5VM0 9EG 10.6557
60 2J3M PRI 10.6557
61 2J3M ATP 10.6557
62 6EDK 1YA 10.6557
63 4U03 TLL 11.4754
64 2Y4O DLL 12.2951
65 4GID 0GH 12.2951
66 1NNU TCT 13.1004
67 1NNU NAD 13.1004
68 3CV6 NAP 13.1148
69 3R6K FUC GAL GLA 13.1148
70 3EYA FAD 14.7541
71 5OE4 3UK 14.7541
72 2JEV NHQ 16.3934
73 5N81 8Q2 16.3934
74 4RI1 ACO 19.6721
75 2I7C AAT 20.4918
76 12AS AMP 25.4098
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