Receptor
PDB id Resolution Class Description Source Keywords
3CQL 1.5 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF GH FAMILY 19 CHITINASE FROM CARICA PAPA CARICA PAPAYA GLYCOSYL HYDROLASE CHITINASE N-ACETYL-D-GLUCOSAMINE CARBOMETABOLISM CHITIN DEGRADATION CHITIN-BINDING GLYCOSIDASEHYDROLASE POLYSACCHARIDE DEGRADATION VACUOLE
Ref.: X-RAY STRUCTURE OF PAPAYA CHITINASE REVEALS THE SUB BINDING MODE OF GLYCOSYL HYDROLASE FAMILY 19 CHITIN BIOCHEMISTRY V. 47 8283 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:248;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:245;
B:244;
B:245;
B:246;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ka = 4 M^-1
221.208 C8 H15 N O6 CC(=O...
NDG A:244;
A:246;
Valid;
Valid;
none;
none;
Ka = 4 M^-1
221.208 C8 H15 N O6 CC(=O...
SO4 A:247;
B:247;
B:248;
B:249;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CQL 1.5 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF GH FAMILY 19 CHITINASE FROM CARICA PAPA CARICA PAPAYA GLYCOSYL HYDROLASE CHITINASE N-ACETYL-D-GLUCOSAMINE CARBOMETABOLISM CHITIN DEGRADATION CHITIN-BINDING GLYCOSIDASEHYDROLASE POLYSACCHARIDE DEGRADATION VACUOLE
Ref.: X-RAY STRUCTURE OF PAPAYA CHITINASE REVEALS THE SUB BINDING MODE OF GLYCOSYL HYDROLASE FAMILY 19 CHITIN BIOCHEMISTRY V. 47 8283 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3CQL Ka = 4 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3CQL Ka = 4 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
2 4J0L - NAG NAG NAG NAG n/a n/a
3 4DYG - NAG NAG NAG NAG n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3WH1 - NAG NAG NAG NAG n/a n/a
2 4IJ4 - NAG NAG NAG NAG n/a n/a
3 3CQL Ka = 4 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
4 4J0L - NAG NAG NAG NAG n/a n/a
5 4DYG - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 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 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Ligand no: 2; Ligand: NDG; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 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 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CQL; Ligand: NAG; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 3cql.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JDC CAO 0.008596 0.43904 None
2 4ONC 40B 0.02178 0.41569 1.23457
3 3N5O GSH 0.003914 0.44278 1.2766
4 1ORR NAD 0.01913 0.42475 1.64609
5 1XHL NDP 0.0474 0.40183 1.64609
6 1DEK DGP 0.008207 0.426 1.65975
7 5EOU ATP 0.01992 0.4076 2.05761
8 4BTK DTQ 0.01878 0.40722 2.05761
9 1SOX MTE 0.02013 0.40696 2.05761
10 4M7T SAM 0.02531 0.40269 2.05761
11 3IID APR 0.0006998 0.49892 2.36967
12 3JRS A8S 0.02138 0.40221 2.40385
13 3VC1 SAH 0.03878 0.41623 2.46914
14 3VC1 GST 0.03878 0.41623 2.46914
15 3HNC TTP 0.01231 0.41353 2.46914
16 1XPM HMG 0.03931 0.40199 2.46914
17 5LOG SAH 0.01795 0.40609 2.57511
18 2OI2 DP6 0.01136 0.41417 2.88066
19 1N2X SAM 0.03866 0.40046 2.88066
20 1HG4 LPP 0.014 0.42444 3.29218
21 1KEW NAD 0.04651 0.41512 3.29218
22 2B3D FAD 0.02203 0.41626 3.43137
23 2A9D MTE 0.01919 0.40807 3.7037
24 1FW1 GSH 0.01494 0.40342 3.7037
25 3LCC SAH 0.02452 0.40274 3.82979
26 1BB6 UMG 0.005988 0.42954 3.87597
27 1D0L BLG 0.02396 0.41466 4.11523
28 3UH0 TSB 0.02505 0.4091 4.11523
29 4LZJ 22H 0.01405 0.42767 4.52675
30 4CFP NAG AMU NAG AMV 0.01354 0.42102 4.52675
31 3EYA FAD 0.02362 0.41733 4.52675
32 3UYK 0CX 0.03775 0.41238 4.52675
33 4DD8 BAT 0.01019 0.41046 4.80769
34 1F0X FAD 0.02389 0.42723 4.93827
35 1XKQ NDP 0.04086 0.409 4.93827
36 4PIO SAH 0.03555 0.40761 4.93827
37 3FMI KAP 0.02549 0.40197 4.93827
38 5WDR GNP 0.02367 0.41147 5.26316
39 4EKQ NPO 0.01448 0.41538 5.34759
40 1LZR NAG NAG NAG NAG 0.00548 0.43086 5.38462
41 3R5Y F42 0.03716 0.40078 5.44218
42 3Q2H QHF 0.006606 0.43474 6.58436
43 5FSY AR6 0.03066 0.40331 6.58436
44 4J5R A1R 0.01988 0.41291 6.84932
45 154L NAG NAG NAG 0.004225 0.44368 7.02703
46 1YZN GNP 0.0338 0.40166 7.02703
47 5G5G MCN 0.01933 0.42327 7.40741
48 5V2J 7WV 0.04896 0.40317 7.40741
49 1LSZ NDG NAG NAG NAG 0.003624 0.43108 7.48299
50 3WV1 WHH 0.03986 0.41479 7.60234
51 2I0K FAD 0.0212 0.42206 7.81893
52 4K81 GTP 0.03458 0.40157 7.81893
53 1Z45 NAD 0.02764 0.40859 8.64198
54 4G17 0VN 0.01745 0.40471 8.64198
55 4HP0 NOJ NAG NAG NAG 0.003918 0.44917 10.8527
56 2XTS MTE 0.01571 0.41486 12.3457
57 2RKV COA 0.04385 0.40104 12.7572
58 1LSS NAD 0.007307 0.4305 13.5714
59 3CT5 NAG NAG NAG 0.006178 0.41875 14.4654
60 4C5N PXL 0.02795 0.41423 14.8148
61 4C5N ACP 0.02814 0.40821 14.8148
62 2H5Z CTO 0.007901 0.40609 15.5738
Pocket No.: 2; Query (leader) PDB : 3CQL; Ligand: NAG; 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: 3cql.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3CQL; Ligand: NAG; 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: 3cql.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CQL; Ligand: NDG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3cql.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3CQL; Ligand: NDG; Similar sites found: 10
This union binding pocket(no: 5) in the query (biounit: 3cql.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E3N 6CM 0.02839 0.40902 2.46914
2 2C42 PYR 0.03582 0.40743 3.7037
3 2R7K AMZ 0.03294 0.40374 3.7037
4 5FIT AP2 0.00746 0.42425 4.7619
5 2TCL RO4 0.04024 0.40024 6.50888
6 5G5G MCN 0.0361 0.41019 7.40741
7 1QD0 RR6 0.01695 0.40515 10.9375
8 4I2D APC 0.03333 0.40475 12.3457
9 2GAG FAD 0.04717 0.41374 14.4033
10 3N1S 5GP 0.01662 0.40054 22.6891
Pocket No.: 6; Query (leader) PDB : 3CQL; Ligand: NAG; Similar sites found: 17
This union binding pocket(no: 6) in the query (biounit: 3cql.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PA4 UPG 0.04122 0.40499 1.23457
2 1WLE SRP 0.02569 0.4009 1.64609
3 3QCJ NX4 0.0209 0.41633 2.46914
4 1G60 SAM 0.02305 0.40269 2.46914
5 4LRJ ANP 0.02073 0.4028 2.95858
6 3SSO SAH 0.03054 0.40038 3.7037
7 4K26 NDP 0.04281 0.4041 4.52675
8 5UQW GDP 0.02377 0.40841 4.7619
9 4GLW 0XT 0.01494 0.40269 4.93827
10 3TN7 NJP 0.0485 0.40144 4.93827
11 2DQA NAG NAG NAG 0.002435 0.40181 5.64516
12 5M3E APR 0.006602 0.4413 6.06061
13 2GQT FAD 0.04109 0.42057 6.58436
14 5V2J UDP 0.04946 0.40436 7.40741
15 4I54 1C1 0.03234 0.40595 9.87654
16 2RKV ZBA 0.04857 0.40149 12.7572
17 2PAV ATP 0.02029 0.423 31.25
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