Receptor
PDB id Resolution Class Description Source Keywords
2E56 2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN MD-2 HOMO SAPIENS INNATE IMMUNITY LIPID-BINDING LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN MD-2 AND ITS COMPLEX WI ANTIENDOTOXIC LIPID IVA. SCIENCE V. 316 1632 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:501;
A:601;
A:701;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
228.371 C14 H28 O2 CCCCC...
NAG A:801;
A:901;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E56 2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN MD-2 HOMO SAPIENS INNATE IMMUNITY LIPID-BINDING LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN MD-2 AND ITS COMPLEX WI ANTIENDOTOXIC LIPID IVA. SCIENCE V. 316 1632 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2E59 - LP5 LP4 n/a n/a
2 2E56 - MYR C14 H28 O2 CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 2E59 - LP5 LP4 n/a n/a
2 2E56 - MYR C14 H28 O2 CCCCCCCCCC....
50% 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 2E59 - LP5 LP4 n/a n/a
2 2E56 - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E56; Ligand: MYR; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 2e56.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AGC DAO 0.004068 0.45175 None
2 2AGC MYR 0.002478 0.44955 None
3 1QFT HSM 0.005518 0.42772 None
4 2CM4 RCL 0.002651 0.42768 None
5 1QIN GIP 0.0005763 0.42461 None
6 4KYK IMN 0.01736 0.41498 None
7 5CJF 520 0.01537 0.41378 None
8 1SN0 T44 0.01766 0.41079 None
9 4FE2 AIR 0.03248 0.40109 None
10 5MOB A8S 0.01521 0.4179 2.08333
11 4U0W 16G 0.008624 0.41502 2.08333
12 3TL1 JRO 0.04062 0.40355 2.08333
13 2OVD DAO 0.005246 0.45352 2.77778
14 4JMO JAF 0.01898 0.41702 2.77778
15 3P7N FMN 0.01512 0.40059 2.77778
16 1OPB RET 0.008766 0.41134 2.98507
17 5HZ5 65X 0.00571 0.40716 2.98507
18 2YG2 FLC 0.000743 0.43732 3.47222
19 2YG2 S1P 0.001395 0.43622 3.47222
20 4MNS 2AX 0.001433 0.43256 3.47222
21 5GM5 CBI 0.004744 0.42342 3.47222
22 3Q8G PEE 0.006932 0.40916 3.47222
23 1AUA BOG 0.04099 0.40333 3.47222
24 4FFG 0U8 0.001915 0.47917 4.16667
25 1I7E IBS 0.004084 0.46228 4.16667
26 2GJ5 VD3 0.001145 0.42579 4.16667
27 1ULE GLA GAL NAG 0.01384 0.41472 4.16667
28 4XCB HY0 0.0009533 0.40809 4.16667
29 1OI6 TMP 0.03772 0.40043 4.16667
30 2HKA C3S 0.01141 0.40305 4.61538
31 3T50 FMN 0.006352 0.41768 4.6875
32 3KDJ A8S 0.001932 0.44106 4.86111
33 1EPB REA 0.004674 0.43112 4.86111
34 4MZU TYD 0.01541 0.42798 4.86111
35 2AXR ABL 0.03952 0.40332 4.86111
36 4ZXA H8N 0.03597 0.40248 4.86111
37 4OPC FDA 0.03083 0.40217 4.86111
38 3RGA LSB 0.002678 0.44254 5.55556
39 4QCK ASD 0.002098 0.4519 6.25
40 4IAW LIZ 0.003407 0.45079 6.25
41 3R4Z GLA 0.01618 0.42741 6.25
42 1UNB AKG 0.0008265 0.42912 6.94444
43 3FW3 ETS 0.01556 0.41739 6.94444
44 1UNB PN1 0.001367 0.41499 6.94444
45 4J25 OGA 0.02565 0.41431 6.94444
46 4WVO 3UZ 0.003913 0.40547 6.94444
47 4OCT AKG 0.0143 0.41926 7.63889
48 2GC0 PAN 0.01282 0.40705 7.63889
49 3B6R ADP 0.01556 0.40641 7.63889
50 1N4K I3P 0.03506 0.40539 7.63889
51 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.000604 0.46388 7.9646
52 2NZ5 226 0.01443 0.4315 8.33333
53 4DS8 A8S 0.006538 0.42809 8.33333
54 1C1L GAL BGC 0.003078 0.46874 8.75912
55 2WA4 069 0.005761 0.43488 9.02778
56 2A1L PCW 0.000179 0.46434 9.72222
57 5C3R HMU 0.005975 0.42239 9.72222
58 5C3R AKG 0.005975 0.42239 9.72222
59 1T27 PCW 0.004347 0.4086 9.72222
60 1W2D ADP 0.02467 0.40721 9.72222
61 2ZHL NAG GAL GAL NAG 0.02197 0.40607 9.72222
62 3BRN SRO 0.03162 0.41196 10.4167
63 4W9N TCL 0.03166 0.40939 10.4167
64 2QYK NPV 0.0256 0.41023 11.1111
65 3QRC SCR 0.0009743 0.48789 12.5
66 2OVW CBI 0.03181 0.40928 12.5
67 2R0H CTO 0.0341 0.40866 12.5
68 4GGZ BTN 0.02759 0.40114 13.0435
69 2VFT SOR 0.00327 0.45169 13.1944
70 4NS0 PIO 0.023 0.41481 13.5338
71 5FU3 BGC BGC BGC 0.03262 0.41068 14.1509
72 1W6O LAT 0.01296 0.42996 14.9254
73 1GZW GAL BGC 0.01371 0.42828 14.9254
74 5AIG VPR 0.03789 0.4013 16.8
75 5ML3 DL3 0.003774 0.40574 17.3611
76 1NJJ GET 0.03811 0.40778 18.0556
77 4JH6 FCN 0.03918 0.40053 18.8406
78 3MTX PGT 0.00005646 0.46872 36.1111
Pocket No.: 2; Query (leader) PDB : 2E56; Ligand: MYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2e56.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2E56; Ligand: MYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2e56.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback