Receptor
PDB id Resolution Class Description Source Keywords
1KQZ 1.92 Å EC: 3.2.1.14 HEVAMINE MUTANT D125A/E127A/Y183F IN COMPLEX WITH TETRA-NAG HEVEA BRASILIENSIS HYDROLASE CHITINASE/LYSOZYME
Ref.: EXPRESSION AND CHARACTERIZATION OF ACTIVE SITE MUTA HEVAMINE, A CHITINASE FROM THE RUBBER TREE HEVEA BRASILIENSIS. EUR.J.BIOCHEM. V. 269 893 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG NAG NAG B:1;
Valid;
none;
submit data
814.792 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LLO 1.85 Å EC: 3.2.1.14 HEVAMINE A (A PLANT ENDOCHITINASE/LYSOZYME) COMPLEXED WITH A HEVEA BRASILIENSIS CHITINASE LYSOZYME HYDROLASE
Ref.: STEREOCHEMISTRY OF CHITIN HYDROLYSIS BY A PLANT CHITINASE/LYSOZYME AND X-RAY STRUCTURE OF A COMPLEX ALLOSAMIDIN: EVIDENCE FOR SUBSTRATE ASSISTED CATALY BIOCHEMISTRY V. 34 15619 1995
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1KR1 - NAG NAG NAG NAG n/a n/a
2 1LLO - NAA AMI NAA n/a n/a
3 1KQZ - NAG NAG NAG NAG n/a n/a
4 1HVQ - NAG NAG NAG n/a n/a
5 1KQY - NAG NAG NAG NAG NAG n/a n/a
6 1KR0 - NAG NAG NAG NAG n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1KR1 - NAG NAG NAG NAG n/a n/a
2 1LLO - NAA AMI NAA n/a n/a
3 1KQZ - NAG NAG NAG NAG n/a n/a
4 1HVQ - NAG NAG NAG n/a n/a
5 1KQY - NAG NAG NAG NAG NAG n/a n/a
6 1KR0 - NAG NAG NAG NAG n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 1KR1 - NAG NAG NAG NAG n/a n/a
2 1LLO - NAA AMI NAA n/a n/a
3 1KQZ - NAG NAG NAG NAG n/a n/a
4 1HVQ - NAG NAG NAG n/a n/a
5 1KQY - NAG NAG NAG NAG NAG n/a n/a
6 1KR0 - NAG NAG NAG NAG n/a n/a
7 3M7S - BGC BGC n/a n/a
8 4B16 Ka = 2900 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG NAG NAG; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NAG 1 1
2 NAG NAG NAG NAG NAG NAG NAG 1 1
3 NAG NAG NAG NAG 1 1
4 NAG NAG BMA 0.830986 0.981132
5 NAG NAG BMA MAN 0.7375 0.981132
6 NAG NAG BMA BMA 0.730769 0.981481
7 NAG NAG BMA MAN MAN NAG NAG 0.680851 1
8 NAG NAG NAG NAG NAG NAG NAG NAG 0.680556 0.924528
9 NDG NAG NAG NAG NAG 0.680556 0.924528
10 NAG NAG NAG NAG NAG NAG 0.680556 0.924528
11 NAG NAG NAG NAG NAG 0.680556 0.924528
12 NAG BMA 0.647887 0.90566
13 NAG NOJ NAG 0.62963 0.894737
14 Z4S NAG NAG 0.62963 0.859649
15 NAG NOJ NAG NAG 0.62963 0.912281
16 GDL NAG 0.625 0.90566
17 NAG NAG BMA MAN MAN MAN MAN 0.584158 0.981132
18 MBG A2G 0.573333 0.851852
19 GAL NGA 0.565789 0.867925
20 NAG NGT NAG 0.551724 0.777778
21 BGC GAL NGA 0.55 0.849057
22 BMA MAN NAG 0.548781 0.849057
23 Z3Q NGA 0.547619 0.777778
24 GAL NAG GAL 0.536585 0.849057
25 AMV NAG AMU NAG 0.533333 0.890909
26 MAN NAG 0.533333 0.849057
27 NAG NAG BMA MAN NAG 0.532609 0.924528
28 3QL 0.530864 0.842105
29 MAN NAG GAL 0.52439 0.849057
30 NAG GAL NAG 0.52381 0.90566
31 MAN MAN NAG 0.52381 0.886792
32 A2G NAG 0.519481 0.90566
33 NAG NAG NAG TMX 0.517647 0.790323
34 6Y2 0.516854 0.720588
35 NAA AMI NAA 0.516129 0.710145
36 AO3 0.516129 0.710145
37 NAG NGO 0.511905 0.79661
38 NDG NAG 0.506329 0.924528
39 GAL NAG GAL NAG GAL 0.505747 0.90566
40 GAL NGA A2G 0.5 0.90566
41 MBG NAG 0.5 0.851852
42 NAG NAG FUL BMA MAN MAN NAG GAL 0.495495 1
43 UMG 0.494845 0.816667
44 BMA MAN MAN NAG GAL NAG 0.49 0.90566
45 NAG GAL NAG GAL NAG GAL 0.488636 0.924528
46 NAG GAL NAG GAL 0.488636 0.90566
47 BGC GAL NAG 0.488372 0.849057
48 NGT NAG 0.482759 0.761905
49 BGC GAL GLA NGA 0.477778 0.849057
50 AH0 NAG 0.477273 0.844828
51 SN5 SN5 0.475 0.754386
52 GUM 0.474227 0.816667
53 MMA MAN NAG 0.465116 0.851852
54 2F8 0.464789 0.796296
55 MAG 0.464789 0.796296
56 MAN MAN MAN NAG NAG 0.462366 0.90566
57 AMU NAG 0.460674 0.907407
58 GAL FUC A2G 0.45977 0.867925
59 GN1 0.459459 0.709677
60 NG1 0.459459 0.709677
61 NAG NAG BMA MAN MAN NAG GAL NAG 0.457944 0.924528
62 NM9 NAG 0.454545 0.890909
63 FHY 0.452632 0.859649
64 NAG AH0 0.451613 0.844828
65 NAA AMI NA1 0.45098 0.7
66 NDG BMA MAN MAN NAG GAL NAG 0.448598 0.924528
67 JXD 0.447619 0.728571
68 NAG GAL 0.443038 0.849057
69 NAG NAG MAN MAN MAN 0.44 0.90566
70 BGC FUC GAL NAG GAL 0.44 0.867925
71 BDP NPO NDG BDP NDG 0.439252 0.720588
72 MMA MAN NAG MAN NAG NAG 0.4375 0.907407
73 BGC FUC GAL NAG 0.4375 0.867925
74 BMA Z4Y NAG 0.43617 0.833333
75 BGC FUC GAL FUC A2G 0.43299 0.886792
76 GYU 0.432099 0.813559
77 BGC GAL FUC A2G 0.428571 0.867925
78 BGC GAL NAG NAG GAL GAL 0.425743 0.90566
79 C4W NAG FUC BMA 0.425743 0.875
80 TVD GAL 0.425 0.888889
81 C4W NAG FUC BMA MAN NAG 0.424779 0.875
82 SN5 NGT SN5 0.421053 0.6875
83 NAG GAL GLC NAG GLC RAM 0.416667 0.90566
84 3YW 0.4125 0.811321
85 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.40678 0.910714
86 NAG ASN NAG BMA MAN MAN NAG NAG 0.40678 0.894737
87 BGC GAL NGA GAL 0.406593 0.849057
88 LEC NGA 0.40625 0.720588
89 NAG FUC GAL FUC A2G 0.405941 0.924528
90 NAG GAL FUC FUC A2G 0.405941 0.924528
91 GAL NAG 0.404762 0.849057
92 NAG BDP NAG BDP NAG BDP NAG 0.40404 0.907407
93 NAG NAG 0.402299 0.924528
94 NAG BMA MAN MAN NAG GAL NAG GAL 0.401869 0.924528
95 ALA NAG AH0 DAL 0.4 0.830508
96 MA8 0.4 0.821429
97 C4W NAG FUC BMA MAN MAN NAG NAG 0.4 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG NAG NAG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NAG NAG NAG NDG 0.9681
2 NDG NAG NAG NAG 0.9515
3 NDG NAG NAG NDG 0.9436
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LLO; Ligand: NAA AMI NAA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1llo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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