Receptor
PDB id Resolution Class Description Source Keywords
4HPI 1.19 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF HEN EGG WHITE LYSOZYME COMPLEX WITH GN2 GALLUS GALLUS LYSOZYME CARBOHYDRATE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: A NOVEL TRANSITION-STATE ANALOGUE FOR LYSOZYME, 4-O-BETA-TRI-N-ACETYLCHITOTRIOSYL MORANOLINE, PROVI EVIDENCE SUPPORTING THE COVALENT GLYCOSYL-ENZYME INTERMEDIATE. J.BIOL.CHEM. V. 288 6072 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOJ NAG NAG A:201;
Valid;
none;
Kd = 14.2 uM
570.569 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HP0 1.19 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF HEN EGG WHITE LYSOZYME IN COMPLEX WITH GALLUS GALLUS LYSOZYME CARBOHYDRATE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: A NOVEL TRANSITION-STATE ANALOGUE FOR LYSOZYME, 4-O-BETA-TRI-N-ACETYLCHITOTRIOSYL MORANOLINE, PROVI EVIDENCE SUPPORTING THE COVALENT GLYCOSYL-ENZYME INTERMEDIATE. J.BIOL.CHEM. V. 288 6072 2013
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
70% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
39 1LMP - NAG NAG NDG n/a n/a
40 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
41 1LMO - NAG NAG n/a n/a
42 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
43 1LMQ - NAG NAG NAG NDG n/a n/a
44 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
45 1LZR - NAG NAG NAG NAG n/a n/a
46 1LZS - NAG NAG n/a n/a
47 1LMT - NAG NAG NAG n/a n/a
48 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
49 1LSZ - NDG NAG NAG NAG n/a n/a
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
39 1LMP - NAG NAG NDG n/a n/a
40 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
41 1LMO - NAG NAG n/a n/a
42 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
43 1LMQ - NAG NAG NAG NDG n/a n/a
44 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
45 1LZR - NAG NAG NAG NAG n/a n/a
46 1LZS - NAG NAG n/a n/a
47 1LMT - NAG NAG NAG n/a n/a
48 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
49 2H5Z - CTO C24 H41 N3 O16 CC(=O)N[C@....
50 1LSZ - NDG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOJ NAG NAG; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ NAG NAG NAG 1 0.981818
2 NOJ NAG NAG 1 1
3 NAG NAG NAG NAG NAG NAG NAG NAG 0.623377 0.872727
4 NAG NAG NAG NAG NDG 0.623377 0.872727
5 NAG NAG NAG NAG NAG 0.623377 0.872727
6 NAG NAG NAG 0.623377 0.872727
7 NAG NAG NAG NAG NAG NAG 0.623377 0.872727
8 NAG NAG NAG NAG NDG NAG 0.623377 0.872727
9 NAG NAG NAG NDG 0.623377 0.872727
10 NAG NAG NAG NAG 0.623377 0.872727
11 NAG NAG NDG 0.623377 0.872727
12 NDG NAG NAG 0.623377 0.872727
13 NDG NAG NAG NAG 0.623377 0.872727
14 CTO 0.623377 0.872727
15 NDG NAG NAG NDG 0.623377 0.872727
16 NDG NAG NAG NDG NAG 0.623377 0.872727
17 CBS CBS 0.571429 0.888889
18 CBS 0.571429 0.888889
19 NAG NDG 0.571429 0.888889
20 NAG GDL 0.571429 0.888889
21 MBG A2G 0.544304 0.836364
22 A2G MBG 0.544304 0.836364
23 NAG NAG NAG NAG NAG NAG NAG 0.538462 0.894737
24 NOJ GLC 0.533333 0.796296
25 NAG NAG NGT 0.527473 0.765625
26 NGA GAL BGC 0.52381 0.833333
27 NAG NGO 0.517647 0.859649
28 DLD 0.516854 0.836066
29 NAG AMU NAG AMV 0.510638 0.875
30 MAN NAG 0.506329 0.833333
31 NAG NAG 0.506024 0.909091
32 NGA GAL 0.5 0.833333
33 GAL NAG MAN 0.5 0.833333
34 NAG GAL 0.5 0.833333
35 GAL NAG 0.5 0.833333
36 MAN NAG GAL 0.5 0.833333
37 NAG GAL NAG 0.5 0.888889
38 AO3 0.494845 0.7
39 6Y2 0.494624 0.710145
40 GAL NAG GAL 0.494382 0.87037
41 NAG MBG 0.493827 0.836364
42 NAG NAG BMA 0.488889 0.927273
43 NAG NDG BMA 0.488889 0.927273
44 NAG GAL GAL NAG GAL 0.483516 0.888889
45 NDG NAG 0.481928 0.872727
46 NAA NAA AMI 0.48 0.71831
47 CTO TMX 0.477778 0.777778
48 TCG 0.477778 0.777778
49 NAG A2G 0.47561 0.888889
50 NAG NGA 0.47561 0.888889
51 UMG 0.475248 0.774194
52 NGA GLA GAL BGC 0.473118 0.833333
53 3QL 0.471264 0.827586
54 GAL NAG GAL NAG GAL NAG 0.467391 0.872727
55 NAG GAL GAL NAG 0.467391 0.888889
56 MAN MAN NAG 0.466667 0.87037
57 NAG GAL BGC 0.466667 0.833333
58 GLC GAL NAG GAL 0.462366 0.833333
59 NAG NAG BMA MAN NAG 0.462264 0.910714
60 NGT NAG 0.461538 0.75
61 NAG MAN MMA 0.460674 0.836364
62 NAG NAG BMA MAN 0.459184 0.927273
63 GUM 0.455446 0.774194
64 SN5 SN5 0.452381 0.741379
65 NAG BMA NAG MAN MAN NAG NAG 0.448598 0.872727
66 NAG NAG BMA BMA 0.447917 0.894737
67 NAG MAN MAN 0.445652 0.833333
68 NAG MAN BMA 0.445652 0.833333
69 NAG MAN MAN MAN NAG 0.443299 0.888889
70 AH0 NAG 0.44086 0.8
71 A2G GAL NAG FUC 0.44 0.872727
72 2F8 0.44 0.781818
73 MAG 0.44 0.781818
74 NAG NM9 0.434783 0.842105
75 NA1 NAA AMI 0.433962 0.690141
76 NAG NAG BMA MAN MAN NAG NAG 0.433628 0.910714
77 NOK GAL 0.430233 0.910714
78 GAL NOK 0.430233 0.910714
79 NAG AMU 0.425532 0.890909
80 NAG MUB 0.425532 0.890909
81 A2G GLA FUC 0.423913 0.851852
82 A2G GAL FUC 0.423913 0.851852
83 FUC GLA A2G 0.423913 0.851852
84 FUC GAL A2G 0.423913 0.851852
85 FUC GL0 A2G 0.423913 0.851852
86 NGA GAL FUC 0.423913 0.851852
87 NDG BDP BDP NPO NDG 0.423423 0.710145
88 FUC BGC GAL NAG GAL 0.423077 0.851852
89 NAG MAN GAL MAN MAN NAG GAL 0.423077 0.888889
90 FUC BGC GAL NAG 0.42 0.851852
91 NAG MAN BMA NDG MAN NAG GAL 0.419643 0.872727
92 NAG AH0 0.418367 0.830508
93 SN5 SN5 NGT 0.418367 0.676923
94 NG1 0.417722 0.671875
95 GN1 0.417722 0.671875
96 GLC FUC GAL FUC A2G 0.415842 0.836364
97 BGC FUC GAL FUC A2G 0.415842 0.836364
98 A2G GAL BGC FUC 0.411765 0.851852
99 GYU 0.411765 0.830508
100 MAN MAN NAG MAN NAG 0.409524 0.888889
101 NAG NAG BMA MAN MAN 0.409524 0.888889
102 MMA MAN NAG MAN NAG NAG 0.405941 0.857143
103 NDG GAL 0.404762 0.833333
104 GAL NDG 0.404762 0.833333
105 NLC 0.404762 0.833333
106 8VZ 0.404762 0.872727
107 LEC NGA 0.40404 0.710145
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HP0; Ligand: NOJ NAG NAG NAG; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 4hp0.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M6T SAM 0.01288 0.42186 None
2 3K8D KDO 0.02939 0.40742 None
3 3KP6 SAL 0.02369 0.40072 None
4 2HRL SIA GAL SIA BGC NGA CEQ 0.03044 0.40259 2.3622
5 3WH1 NAG NAG NAG NAG 0.001757 0.40721 3.10078
6 4TQK NAG 0.03242 0.4062 3.10078
7 4KPM BEN 0.01426 0.4296 3.75
8 1YP1 LYS ASN LEU 0.02176 0.41434 3.87597
9 2ZUX RAM 0.03483 0.40769 3.87597
10 4K79 GAL A2G 0.03063 0.40646 3.87597
11 2EFX NFA 0.0363 0.40253 3.87597
12 1XDY MTE 0.0169 0.40086 3.87597
13 2BOS GLA GAL GLC 0.0000553 0.54409 4.41176
14 2BOS GLA GAL 0.0001209 0.51643 4.41176
15 4CFP NAG AMU NAG AMV 0.001707 0.41832 4.65116
16 1H3F TYE 0.03317 0.40471 4.65116
17 4DYG MES 0.001649 0.46451 5.42636
18 4HJY NAG NAG NAG 0.001677 0.42174 5.42636
19 4PTN PYR 0.03014 0.41517 5.42636
20 1FLJ GSH 0.02615 0.40376 5.42636
21 3W6C NAG NAG 0.0005443 0.42432 5.46448
22 3S6X SIA GAL BGC 0.04052 0.405 6.20155
23 3AJ6 NGA 0.03283 0.40121 6.20155
24 4MJ0 BGC SIA SIA GAL 0.001765 0.47666 6.97674
25 4MJ0 SIA SIA GAL 0.002172 0.47119 6.97674
26 4MJ0 SIA SIA 0.004313 0.45413 6.97674
27 5TDF ADE 0.001961 0.4321 6.97674
28 1U0J ADP 0.01496 0.41852 6.97674
29 3TW1 AHN 0.03179 0.40652 6.97674
30 4KZV TRE 0.01411 0.40711 7.75194
31 4IAW LIZ 0.02834 0.4042 7.75194
32 4POS NAG SIA GAL 0.02559 0.40264 8.52713
33 4D52 GIV 0.03033 0.40197 8.52713
34 1NPL MAN MAN 0.01774 0.4204 9.17431
35 2XQO CTR 0.003046 0.45932 9.30233
36 3N75 G4P 0.01021 0.43711 9.30233
37 4RM0 FUC NDG GAL 0.03452 0.40586 10.0775
38 4RM0 FUC NAG GAL 0.03978 0.40245 10.0775
39 3CQL NAG 0.003918 0.44917 10.8527
40 4LED XXR 0.03149 0.40446 11.6279
41 4LEB THR THR THR THR THR THR THR 0.03051 0.40032 13.1783
42 3CT5 NAG NAG NAG 0.003633 0.4553 13.9535
43 3BWR GAL NGA SIA GAL BGC 0.009308 0.43382 14.7287
44 4J25 OGA 0.03419 0.40574 14.7287
45 4X17 SIA SIA 0.008124 0.43214 15.5039
46 1D0L BLG 0.0007486 0.41424 18.6047
47 5AO7 AH0 NAG 0.0002904 0.46034 19.3798
48 5AO7 NAG 0.0007148 0.44774 19.3798
49 2G30 ALA ALA PHE 0.005194 0.44937 24.031
50 5MPQ BLG 0.004461 0.43616 24.8062
51 4XOE KGM 0.01696 0.42166 50
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