Receptor
PDB id Resolution Class Description Source Keywords
4M00 2.05 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LIGAND BINDING REGION OF STAPHYLOCO ADHESION SRAP STAPHYLOCOCCUS AUREUS ALL BETA ADHESION CARBOHYDRATE/SUGAR BINDING CELL ADHESIO
Ref.: STRUCTURAL INSIGHTS INTO SRAP-MEDIATED STAPHYLOCOCC ADHESION TO HOST CELLS PLOS PATHOG. V. 10 04169 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:802;
A:801;
A:803;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MES A:805;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
SUC A:804;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M00 2.05 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LIGAND BINDING REGION OF STAPHYLOCO ADHESION SRAP STAPHYLOCOCCUS AUREUS ALL BETA ADHESION CARBOHYDRATE/SUGAR BINDING CELL ADHESIO
Ref.: STRUCTURAL INSIGHTS INTO SRAP-MEDIATED STAPHYLOCOCC ADHESION TO HOST CELLS PLOS PATHOG. V. 10 04169 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4M00 - SUC C12 H22 O11 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 4M00 - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 4M00 - SUC C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SUC; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 SWE 1 1
3 SUC 1 1
4 FRU GLC GLA 0.736842 0.972973
5 RAF 0.736842 0.972973
6 SUP 0.701754 0.8
7 GLC FRU FRU 0.684211 0.972973
8 DQR 0.666667 0.972973
9 FNY 0.612903 0.972973
10 NYT 0.612903 0.972973
11 20S 0.534247 0.8
12 SUC GLA 0.5 0.921053
13 AGR 0.467532 0.782609
14 TRE 0.42 0.864865
15 MMA 0.411765 0.789474
16 MBG 0.411765 0.789474
17 AMG 0.411765 0.789474
18 GYP 0.411765 0.789474
19 GLC GLC FRU 0.4 0.947368
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M00; Ligand: SUC; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4m00.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DHY GLC 0.01566 0.40806 1.0661
2 5THY SAH 0.01077 0.42726 1.48148
3 5THZ SAH 0.01774 0.41435 1.48148
4 5IXJ THR 0.03706 0.40494 1.76768
5 5JCM NAD 0.03042 0.42662 1.99557
6 4JB1 NAP 0.0366 0.41437 2.03327
7 4JB1 FAD 0.0376 0.41437 2.03327
8 1ELI PYC 0.0171 0.42598 2.05656
9 4TQG NDP 0.01259 0.40778 2.16718
10 4EDK GTP 0.01164 0.42519 2.43161
11 3H4T UDP 0.03444 0.40018 2.47525
12 1UWK NAD 0.0291 0.42619 2.51346
13 1LDN NAD 0.01733 0.41718 2.53165
14 5TQZ GLC 0.00003992 0.52084 2.66667
15 4UP3 FAD 0.01159 0.44006 2.86624
16 1GV0 NAD 0.004934 0.43876 2.90323
17 5M67 ADE 0.04031 0.42034 2.92276
18 5A5W GUO 0.03129 0.42315 2.95749
19 5HSA FAS 0.01494 0.41232 2.95749
20 4MO2 FDA 0.00718 0.45651 2.98913
21 5A1S FLC 0.005049 0.42441 3.125
22 3VY6 BGC BGC 0.000002904 0.55245 3.14233
23 1N4W FAD 0.03087 0.41684 3.1746
24 3FB4 AP5 0.03516 0.41403 3.24074
25 2AG5 NAD 0.02238 0.40679 3.25203
26 1FEC FAD 0.04498 0.41359 3.26531
27 1X87 NAD 0.01424 0.42325 3.51201
28 1UZD CAP 0.0337 0.40608 3.73134
29 1NFQ NAI 0.03826 0.40356 3.84615
30 1RP0 AHZ 0.01785 0.4235 3.87324
31 4EU7 COA 0.02958 0.41987 3.8817
32 4EU7 CIT 0.03064 0.41987 3.8817
33 1PR9 NAP 0.02698 0.44231 4.09836
34 4UTW RFW 0.009449 0.41938 4.36681
35 1LYX PGA 0.01153 0.40657 4.43548
36 4YNU LGC 0.02885 0.4159 4.80591
37 5EYP GTP 0.006711 0.4265 4.94382
38 2W41 ADP 0.007617 0.41649 4.99076
39 3CB2 GDP 0.002834 0.43593 5.05263
40 5G5G MCN 0.0344 0.40467 5.1756
41 3WCS MAN NAG 0.0008445 0.40967 5.51181
42 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.003909 0.43459 5.54529
43 3W8X FAD 0.01575 0.43998 5.55556
44 5KXE 6Y2 0.0006692 0.45497 6.17284
45 3R51 MMA 0.0003667 0.45952 6.25
46 4WXJ GLU 0.01787 0.40152 6.3197
47 3VC3 C6P 0.02674 0.40372 6.39535
48 2DUR MAN MAN 0.000007865 0.55458 6.65434
49 2GDZ NAD 0.03254 0.4009 7.11611
50 4RKX 3S9 0.00534 0.41748 7.27969
51 4ZNO SUC 0.0003709 0.45052 7.46269
52 4MRT COA 0.01659 0.42059 7.77778
53 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.0001846 0.51113 8.13008
54 2HYR BGC GLC 0.0000009801 0.60309 8.19672
55 2GUC MAN 0.000001895 0.58818 8.19672
56 2GUD MAN 0.000001845 0.58691 8.19672
57 2NU5 NAG 0.000002883 0.57393 8.19672
58 2NUO BGC 0.000007137 0.54196 8.19672
59 2HYQ MAN MAN 0.00001606 0.51923 8.19672
60 2GUD BMA 0.00001342 0.48499 8.19672
61 2GUE NAG 0.0004442 0.4296 8.19672
62 4RPL FAD 0.01686 0.45587 8.31793
63 4RPL 3UC 0.02901 0.43866 8.31793
64 1BXK NAD 0.04021 0.40321 8.73239
65 3M54 SAH 0.01407 0.41209 8.81226
66 2F69 SAH 0.01319 0.40964 8.81226
67 3ZEI AWH 0.01665 0.41622 9.03226
68 4JBI NDP 0.01064 0.42922 9.18919
69 2XBP ATP 0.04464 0.40338 10.6195
70 5THQ NDP 0.02549 0.40503 11.3971
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