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([...
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 60 families.
1 4RHS - SIA SIA GAL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 4RHS - SIA SIA GAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA SIA GAL; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA SIA GAL 1 1
2 SIA GAL 0.835294 0.943396
3 BGC SIA SIA GAL 0.754717 1
4 SIA SIA GLA BGC 0.754717 1
5 SIA SIA GAL NGA GAL SIA 0.723214 1
6 SIA SIA GAL NGA GAL 0.701754 1
7 5N6 GAL 0.697917 0.944444
8 SIA 2FG 0.673684 0.877193
9 SIA SIA SIA SIA SIA SIA SIA 0.659574 0.981132
10 SIA SIA SIA SLB 0.659574 0.981132
11 SLB SIA SIA SIA SIA 0.659574 0.981132
12 SLB SIA SIA 0.659574 0.981132
13 SLB SIA 0.648936 0.981132
14 SIA SIA 0.648936 0.981132
15 NGA GAL SIA 0.628571 0.981132
16 SIA GAL A2G 0.628571 0.981132
17 SIA SIA SIA 0.626263 0.981132
18 SIA BGC GAL 0.622642 0.943396
19 GAL BGC SIA 0.622642 0.943396
20 BGC GAL SIA 0.622642 0.943396
21 SIA GAL BGC 0.622642 0.943396
22 BGC SIA GAL 0.622642 0.943396
23 GLA GLC SIA 0.622642 0.943396
24 SIA GAL GLC 0.622642 0.943396
25 SIA GAL SIA GLC NGA 0.617886 1
26 SIA GAL SIA BGC NGA 0.617886 1
27 NAG SIA GAL 0.607477 0.981132
28 SIA GAL NAG 0.607477 0.981132
29 GAL SIA NGA GAL SIA 0.607143 0.981132
30 SIA GAL NGA 0.587156 0.981132
31 GAL NGA GAL SIA 0.578947 0.981132
32 SIA GAL NGA GAL 0.578947 0.981132
33 BGC GAL CEQ SLB NGA GAL SIA SIA 0.577778 0.883333
34 SIA GAL NAG FUC 0.57265 0.981132
35 NAG FUC SIA GAL 0.57265 0.981132
36 SIA GLA NAG FUC 0.57265 0.981132
37 FUC NDG GAL SIA 0.57265 0.981132
38 SIA GAL NDG FUC 0.57265 0.981132
39 NDG FUC SIA GAL 0.57265 0.981132
40 GAL SIA NGA GAL 0.565217 0.981132
41 NGC MBG 0.563107 0.890909
42 SIA 2FG NAG 0.5625 0.912281
43 SIA GAL NAG SIA 0.560345 0.962963
44 NAG GAL NGC 0.556522 0.944444
45 SIA GAL NGS 0.555556 0.8
46 SIA GAL NDG SIA 0.547009 0.928571
47 SIA GAL MAG FUC 0.546219 0.944444
48 BGC GAL SIA SIA GAL NGA 0.536585 0.981132
49 GAL BGC GAL SIA NGA SIA 0.536585 0.981132
50 SIA GAL SIA BGC NGA CEQ 0.536232 0.815385
51 SIA GLA NGS FUC 0.527559 0.8
52 MN0 GAL GLC 0.526316 0.907407
53 GAL SIA 0.519608 0.925926
54 SIA CMO 0.516484 0.854545
55 SLT 0.504425 0.924528
56 GAL BGC SIA NGA 0.504065 0.981132
57 SIA GAL BGC NGA 0.504065 0.981132
58 BGC GAL SIA NGA 0.504065 0.981132
59 SIA NAG GAL GAL 0.5 0.962963
60 GAL NGA GAL BGC SIA 0.496063 0.981132
61 BGC GAL SIA NGA GAL 0.496063 0.981132
62 GAL NGA SIA GAL BGC 0.496063 0.981132
63 SIA GAL BGC NGA GAL 0.496063 0.981132
64 4U2 0.491228 0.962264
65 NGC GAL NGA POL AZI 0.484375 0.772727
66 SIA GAL NAG GAL 0.483871 0.962963
67 GAL NAG SIA GAL 0.483871 0.962963
68 BGC GAL SIA NGA GAL SIA 0.47482 0.83871
69 SIA NAG GAL 0.470588 0.928571
70 Z3Q GAL 5N6 0.46875 0.825397
71 NAG GAL SIA 0.462185 0.962963
72 SIA GAL BGC 16C 0.461538 0.854839
73 MNA 0.457447 0.836364
74 BGC 18C GAL SIA 0.455172 0.854839
75 GAL TNR SIA 0.451613 0.945455
76 SIA NAG 0.445455 0.928571
77 4U0 0.429752 0.907407
78 BGC GAL NAG SIA GAL 0.422222 0.962963
79 SIA GAL NAG GAL BGC 0.422222 0.962963
80 SIA GAL NAG GAL GLC 0.422222 0.962963
81 4U1 0.414634 0.944444
82 SLB 0.410526 0.811321
83 SIA 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: 90
This union binding pocket(no: 1) in the query (biounit: 4rhs.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O44 852 0.0008067 0.50491 None
2 2J9C ATP 0.01787 0.42083 None
3 3TA2 ATP 0.02369 0.41728 1.69492
4 3TA2 AKG 0.0194 0.41728 1.69492
5 5CCM SAM 0.01576 0.43781 2.45902
6 5CCM 4ZX 0.01851 0.43781 2.45902
7 2P3I MNA 0.003647 0.43262 3.27869
8 1ZQ5 NAP 0.04225 0.42134 3.27869
9 1ZQ5 E04 0.04225 0.42134 3.27869
10 3EWK FAD 0.02791 0.41693 3.27869
11 3OZV FAD 0.04566 0.40726 3.27869
12 1RLJ FMN 0.02274 0.40688 3.27869
13 1B7H LYS NLE LYS 0.004474 0.47573 4.09836
14 4RPL FAD 0.006943 0.46754 4.09836
15 1ED4 IPU 0.03961 0.44722 4.09836
16 3F5A SIA GAL NAG 0.000607 0.44465 4.09836
17 1FND A2P 0.01822 0.42596 4.09836
18 1FND FAD 0.01822 0.42596 4.09836
19 4RPL 3UC 0.02375 0.42556 4.09836
20 4B0T ADP 0.03205 0.41778 4.09836
21 4MO2 FDA 0.02044 0.41736 4.09836
22 3D78 NBB 0.04442 0.4141 4.20168
23 2PD4 DCN 0.01246 0.44077 4.36364
24 2PD4 NAD 0.01241 0.44017 4.36364
25 1G51 AMO 0.001048 0.48143 4.91803
26 3ZOD HQE 0.003015 0.45041 4.91803
27 1L6O SER LEU LYS LEU MET THR THR VAL 0.00353 0.43899 4.91803
28 4D42 NAP 0.02338 0.4265 4.91803
29 4D42 W0I 0.02338 0.4265 4.91803
30 5KJK 6T1 0.04506 0.41854 4.91803
31 5KJK SAM 0.04506 0.41854 4.91803
32 4P5Z Q7M 0.0375 0.41221 4.91803
33 5LFV SIA GAL NAG 0.00421 0.41111 4.91803
34 3JQQ FAD 0.04966 0.40701 4.91803
35 3JQQ A2P 0.04012 0.40701 4.91803
36 5IUC SIA GAL A2G 0.01043 0.40023 4.91803
37 4ONT SIA GAL BGC 0.001346 0.46964 5.7377
38 1AFS NAP 0.01254 0.43586 5.7377
39 3MHP FAD 0.006922 0.4332 5.7377
40 3G35 F13 0.006452 0.41447 5.7377
41 2QTZ FAD 0.01454 0.40587 5.7377
42 2FGE ALA ALA LEU THR ARG ALA 0.02928 0.40502 5.7377
43 2QTZ NAP 0.03655 0.4041 5.7377
44 1X54 4AD 0.0008675 0.47589 6.55738
45 3NTY 5P3 0.02542 0.42488 6.55738
46 3NTY NAP 0.0246 0.42488 6.55738
47 2VNF ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.02883 0.40367 6.66667
48 5GJH SER ASP PTR MET ASN MET THR PRO 0.0001837 0.51187 7
49 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.00157 0.45542 7
50 3IES M24 0.006358 0.44682 7.37705
51 4DQL NAP 0.01818 0.42503 7.37705
52 4DQL FAD 0.01029 0.42491 7.37705
53 1TLL FAD 0.00985 0.41469 7.37705
54 5H5J FAD 0.01234 0.4125 7.37705
55 1F20 FAD 0.01405 0.40245 7.37705
56 5LYH 7B8 0.004718 0.44666 8.19672
57 3QFS FAD 0.02052 0.41952 8.19672
58 3FJO FAD 0.008656 0.41634 8.19672
59 4USI ATP 0.01498 0.41451 8.19672
60 1OG1 TAD 0.02463 0.40523 8.19672
61 2BLF MSS 0.03491 0.40385 8.19672
62 5FLJ QUE 0.03785 0.40237 8.19672
63 3W2E NAD 0.02917 0.42001 8.48709
64 3W2E FAD 0.02917 0.42001 8.48709
65 3E9I XAH 0.01023 0.41857 9.01639
66 1SOX MTE 0.002993 0.47105 9.83607
67 4CS4 AXZ 0.01961 0.44834 9.83607
68 4CS4 ANP 0.01606 0.44834 9.83607
69 2D37 NAD 0.01064 0.43628 9.83607
70 2D37 FMN 0.01011 0.43628 9.83607
71 1YZQ GNP 0.01584 0.41477 9.83607
72 4Z3X MTE 0.049 0.41341 9.83607
73 1FIQ SAL 0.02695 0.42144 10.6557
74 1FIQ MTE 0.02476 0.42144 10.6557
75 4B52 RDF 0.01961 0.41577 11.4754
76 1RZX ACE VAL LYS GLU SER LEU VAL 0.02045 0.40384 12.2449
77 4ZEI LAO 0.009302 0.45211 12.2951
78 4LO6 SIA GAL 0.0006465 0.43974 12.2951
79 4DS0 A2G GAL NAG FUC 0.008217 0.42075 13.1148
80 1QFY FAD 0.02034 0.42434 13.9344
81 1QFY NAP 0.02034 0.42434 13.9344
82 5GXU FAD 0.01445 0.42078 13.9344
83 2RDG NDG FUC SIA GAL 0.00009208 0.52914 14.7541
84 3A5Y KAA 0.001493 0.48815 15.5738
85 3A5Z KAA 0.002267 0.47873 15.5738
86 4F07 FAD 0.01006 0.40055 15.5738
87 3HRD MCN 0.01841 0.43324 18.0328
88 1GAW FAD 0.00596 0.43045 23.7705
89 4OFJ HIS 0.01519 0.41444 23.7705
90 3A7R LAQ 0.03558 0.42123 24.5902
Pocket No.: 2; Query (leader) PDB : 4RHS; Ligand: SIA SIA GAL; Similar sites found: 33
This union binding pocket(no: 2) in the query (biounit: 4rhs.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GJ5 VD3 0.02393 0.43316 None
2 1PTR PRB 0.004969 0.40401 None
3 1QO8 FAD 0.03298 0.41885 2.45902
4 3HVJ 705 0.03691 0.40696 3.27869
5 4MSG 2C6 0.01292 0.42593 4.91803
6 3OJF NDP 0.02682 0.40794 4.91803
7 5DEX 5E0 0.02181 0.40651 4.91803
8 4OXI GAP 0.04049 0.40373 4.91803
9 3OJF IMJ 0.04066 0.40194 4.91803
10 3S5W FAD 0.01492 0.43314 5.7377
11 2XIQ MLC 0.02584 0.40908 5.7377
12 2QRK AMP 0.04122 0.40545 5.7377
13 4G1V FAD 0.03387 0.40514 5.7377
14 3BQ5 HCS 0.02955 0.42487 6.55738
15 5F1R 42O 0.04529 0.41012 6.55738
16 5W8E SXZ 0.02767 0.40765 6.55738
17 2C77 GNP 0.005312 0.43597 7.37705
18 5VW2 NAP 0.0344 0.42235 7.37705
19 5VW2 FDA 0.0344 0.42235 7.37705
20 2R4J 13P 0.04025 0.41627 7.37705
21 3T64 DU3 0.02053 0.41259 7.37705
22 4ZW3 4S9 0.03897 0.40287 7.37705
23 4TWP AXI 0.008494 0.47253 8.19672
24 3DLG GWE 0.02693 0.42333 9.01639
25 1QG6 TCL 0.03734 0.40901 9.01639
26 1QG6 NAD 0.03734 0.40901 9.01639
27 2J3M PRI 0.01858 0.41445 10.6557
28 2J3M ATP 0.02107 0.40885 10.6557
29 4OYA 1VE 0.04106 0.44857 12.2951
30 2Y4O DLL 0.03623 0.40348 12.2951
31 3CV6 NAP 0.04883 0.40841 13.1148
32 3EYA FAD 0.04242 0.41163 14.7541
33 4RI1 ACO 0.001905 0.45988 19.6721
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