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Receptor
PDB id Resolution Class Description Source Keywords
4B16 1.61 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TAMARIND CHITINASE LIKE LECTIN (TCLL) C WITH N-ACETYL GLUCOSAMINE (GLCNAC) TAMARINDUS INDICA HYDROLASE N-ACETYL GLUCOSAMINE BINDING LECTIN INACTIVE CHICLASS III CHITINASE HOMOLOGS CHILECTINS
Ref.: STRUCTURAL INVESTIGATION OF A NOVEL N-ACETYL GLUCOS BINDING CHI-LECTIN WHICH REVEALS EVOLUTIONARY RELAT WITH CLASS III CHITINASES. PLOS ONE V. 8 63779 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD A:1279;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NAG A:1275;
A:1276;
Valid;
Valid;
none;
none;
Ka = 2900 M^-1
221.208 C8 H15 N O6 CC(=O...
NA A:1280;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAG NAG A:1277;
Invalid;
none;
submit data
408.404 n/a O=C(N...
ACT A:1274;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:1273;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B16 1.61 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TAMARIND CHITINASE LIKE LECTIN (TCLL) C WITH N-ACETYL GLUCOSAMINE (GLCNAC) TAMARINDUS INDICA HYDROLASE N-ACETYL GLUCOSAMINE BINDING LECTIN INACTIVE CHICLASS III CHITINASE HOMOLOGS CHILECTINS
Ref.: STRUCTURAL INVESTIGATION OF A NOVEL N-ACETYL GLUCOS BINDING CHI-LECTIN WHICH REVEALS EVOLUTIONARY RELAT WITH CLASS III CHITINASES. PLOS ONE V. 8 63779 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4B16 Ka = 2900 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4B16 Ka = 2900 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 1KR1 - NAG NAG NAG NAG n/a n/a
2 1LLO - NAA NAA AMI 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 - CBI C12 H22 O11 C([C@@H]1[....
8 4B16 Ka = 2900 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B16; Ligand: NAG; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 4b16.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 6MB9 NMY 1.12782
2 5JFT ACE ASP GLU VAL ASP 0QE 1.60643
3 3D3X ARG ILE MET GLU NH2 1.8797
4 2BO4 FLC 1.8797
5 4MZQ 1VU 2.08333
6 3A1C ACP 2.25564
7 5U5N NAD 3.00752
8 5X8G S0N 3.00752
9 3SMA ACO 3.7594
10 4O9C COA 4.13534
11 4EU7 COA 4.13534
12 4EU7 CIT 4.13534
13 5F7R GLC GLC 4.51128
14 2WKT COA 5.26316
15 2WL4 COA 5.26316
16 1RQ5 CTT 5.40984
17 5L8L ADP 7.14286
18 2RH1 CAU 8.27068
19 4YZC STU 12.782
Pocket No.: 2; Query (leader) PDB : 4B16; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4b16.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4B16; Ligand: NAG; Similar sites found with APoc: 75
This union binding pocket(no: 3) in the query (biounit: 4b16.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOP CTP 1.33333
2 5KSP GDP 1.57895
3 2BOY BHO 1.9685
4 1TB3 FMN 2.25564
5 5NII FAD 2.25564
6 3OFK SAH 2.31481
7 2WTX UDP 2.63158
8 2ZJ1 NAD 2.63158
9 2ZJ1 ARJ 2.63158
10 2BLE 5GP 2.63158
11 1H2B NAJ 3.00752
12 1ZJ6 G3D 3.20856
13 1R6N 434 3.31754
14 2HXW FLC 3.37553
15 1UUO FMN 3.38346
16 1UUO BRF 3.38346
17 1UUO ORO 3.38346
18 4IGH 1EA 3.38346
19 4IGH ORO 3.38346
20 4IGH FMN 3.38346
21 3FWN 6PG 3.38346
22 6F6J CUW 3.38346
23 6F6J SIN 3.38346
24 5ICK FEZ 3.49345
25 1FEC FAD 3.7594
26 1TV5 FMN 3.7594
27 4GBD MCF 3.7594
28 1W5T ADP 3.7594
29 4GFD 0YB 3.90244
30 1YZG GDP 3.91061
31 3T1O GDP 4.0404
32 5MPT SAH 4.13534
33 4UX9 ANP 4.13534
34 2B3D FAD 4.41176
35 4XJC TTP 4.51977
36 1Z6Z NAP 4.88722
37 3I51 45C 4.88722
38 2CJU PHX 4.95868
39 5HCN GCP 4.98084
40 2XFH CL6 5.26316
41 1UH4 GLC 5.26316
42 4Z3X 4KX 5.58659
43 4Z3X MTE 5.58659
44 1P1M MET 5.6391
45 1NP7 FAD 5.6391
46 3H86 AP5 5.72917
47 1GTE FMN 6.01504
48 1GTE IUR 6.01504
49 3BQ5 HCS 6.01504
50 4U63 FAD 6.76692
51 2BD0 NAP 7.37705
52 3GDH SAH 7.46888
53 5CSS G3P 7.52212
54 2ZHZ ATP 7.65027
55 1GXO ADA ADA ADA 7.89474
56 4H8N NDP 7.89474
57 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 8
58 2GTE VA 8.06452
59 3T12 GDP ALF 8.08823
60 1PJS NAD 8.64662
61 1MR3 G3D 9.94475
62 1EX7 5GP 10.2151
63 2J59 GTP 10.241
64 1RE0 GDP 10.3659
65 1S9D GDP 10.3659
66 4CJN MUR 10.9023
67 6C8X BVR 11.1111
68 1E5Q SHR 13.5338
69 5MW4 5JU 15.0376
70 2A5F GTP 17.7143
71 4KAX GTP 18.3432
72 3AQ4 GDP 18.4783
73 2W83 GTP 18.7879
74 2JGB MGT 19.4872
75 5Z84 TGL 27.3973
Pocket No.: 4; Query (leader) PDB : 4B16; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4b16.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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