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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 22 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 20 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: 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
Ligand no: 2; Ligand: NDG; 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 : 3CQL; Ligand: NAG; Similar sites found with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 3cql.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2JDC CAO None
2 4ONC 40B 1.23457
3 3N5O GSH 1.2766
4 1ORR NAD 1.64609
5 1XHL NDP 1.64609
6 1DEK DGP 1.65975
7 5EOU ATP 2.05761
8 4BTK DTQ 2.05761
9 1SOX MTE 2.05761
10 4M7T SAM 2.05761
11 5TUF FAD 2.05761
12 6CEN ACE GLY VAL NLE ARG ILE NH2 2.19298
13 5ZW3 SAH 2.22222
14 3IID APR 2.36967
15 3JRS A8S 2.40385
16 3VC1 SAH 2.46914
17 3VC1 GST 2.46914
18 3HNC TTP 2.46914
19 1XPM HMG 2.46914
20 5LOG SAH 2.57511
21 5DF1 58X 2.88066
22 5DF1 NAP 2.88066
23 2OI2 DP6 2.88066
24 1HG4 LPP 3.29218
25 1KEW NAD 3.29218
26 6F6E PLM 3.29218
27 6G96 ACO 3.40909
28 2B3D FAD 3.43137
29 4PJ3 ANP 3.7037
30 6CFC BLG 3.7037
31 6ECU SAH 3.7037
32 2A9D MTE 3.7037
33 6ECW SAH 3.7037
34 1FW1 GSH 3.7037
35 4D9M 0JO 3.7037
36 3LCC SAH 3.82979
37 1BB6 UMG 3.87597
38 1D0L BLG 4.11523
39 6AM8 PLT 4.11523
40 3UH0 TSB 4.11523
41 6AM8 TRP 4.11523
42 4LZJ 22H 4.52675
43 4CFP NAG AMU NAG AMV 4.52675
44 3WDM ADN 4.52675
45 3EYA FAD 4.52675
46 3UYK 0CX 4.52675
47 4DD8 BAT 4.80769
48 1F0X FAD 4.93827
49 1XKQ NDP 4.93827
50 4WOP CTP 4.93827
51 4PIO SAH 4.93827
52 5WDR GNP 5.26316
53 5O2T GSP 5.32544
54 4EKQ NPO 5.34759
55 1RM6 FAD 5.34979
56 4CC6 L5Y 5.34979
57 1LZR NAG NAG NAG NAG 5.38462
58 2HKA C3S 5.38462
59 3R5Y F42 5.44218
60 4BJ8 BTN 5.55556
61 2DQA NAG NAG NAG 5.64516
62 4FK7 P34 5.67686
63 5TC4 NAD 5.76132
64 4KBA 1QM 6.17284
65 6CI9 NAP 6.17284
66 3Q2H QHF 6.58436
67 2Q8M AMP 6.58436
68 6DNT NAD 6.58436
69 5FSY AR6 6.58436
70 5Y6Q MCN 6.79012
71 4J5R A1R 6.84932
72 5FQD LVY 6.99588
73 154L NAG NAG NAG 7.02703
74 1YZN GNP 7.02703
75 6BSX GDP 7.30337
76 5G5G MCN 7.40741
77 5V2J 7WV 7.40741
78 1LSZ NDG NAG NAG NAG 7.48299
79 3WV1 WHH 7.60234
80 2I0K FAD 7.81893
81 6GZD LCI 7.81893
82 4K81 GTP 7.81893
83 1Z45 NAD 8.64198
84 4G17 0VN 8.64198
85 4HJY NAG NAG NAG 8.73786
86 2XTS MTE 12.3457
87 2RKV COA 12.7572
88 1LSS NAD 13.5714
89 3CT5 NAG NAG NAG 14.4654
90 4C5N ACP 14.8148
91 4C5N PXL 14.8148
92 2H5Z CTO 15.5738
Pocket No.: 2; Query (leader) PDB : 3CQL; Ligand: NAG; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 3cql.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1PN4 HDC 2.05761
2 3EHH ADP 2.29358
3 5AO7 AH0 NAG 2.46914
4 5FRD COA 2.46914
5 5O2N NAG 2.88066
6 1RRV TYD 2.88066
7 2F59 INI 3.18471
8 5KD6 LBU 3.29218
9 2Q7D ANP 3.29218
10 2C42 TPP 3.7037
11 2C42 PYR 3.7037
12 5FIT AP2 4.7619
13 1N07 FMN 6.13497
14 4NDO ATP 6.17284
15 2TCL RO4 6.50888
16 5WS9 AMP 7.40741
17 5DOZ NDP 9.0535
18 1QD0 RR6 10.9375
19 4I2D APC 12.3457
20 2GAG FAD 14.4033
21 2VZ0 NAP 21.8107
22 2VZ0 D64 21.8107
Pocket No.: 3; Query (leader) PDB : 3CQL; Ligand: NAG; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 3cql.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 4OYA 1VE 2.46914
2 2WZV FMN 2.55319
3 3VHZ L2P GLC MAN SGA 2.88066
4 4R6W PC 2.88066
5 3EE4 MYR 3.29218
6 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.52675
7 4BNU 9KQ 4.52675
8 4XB4 45D 5.26316
9 5CYV WCA 5.47945
10 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 6
11 2YLD CMO 7.08661
12 4JHG ZEA 7.7381
13 4RW3 PLM 8.64198
14 3E85 BSU 13.9241
15 1F7L COA 14.876
16 4OGQ 7PH 19.3548
Pocket No.: 4; Query (leader) PDB : 3CQL; Ligand: NDG; Similar sites found with APoc: 15
This union binding pocket(no: 4) in the query (biounit: 3cql.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 4OYA 1VE 2.46914
2 3VHZ L2P GLC MAN SGA 2.88066
3 4R6W PC 2.88066
4 3EE4 MYR 3.29218
5 2WPW ACO 4.11523
6 4BNU 9KQ 4.52675
7 4XB4 45D 5.26316
8 3H0A D30 5.26316
9 5CYV WCA 5.47945
10 2YLD CMO 7.08661
11 4JHG ZEA 7.7381
12 4RW3 PLM 8.64198
13 3E85 BSU 13.9241
14 1F7L COA 14.876
15 4OGQ 7PH 19.3548
Pocket No.: 5; Query (leader) PDB : 3CQL; Ligand: NDG; Similar sites found with APoc: 27
This union binding pocket(no: 5) in the query (biounit: 3cql.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3TCT 3MI 2.3622
2 2E3N 6CM 2.46914
3 5AO7 AH0 NAG 2.46914
4 5O2N NAG 2.88066
5 1RRV TYD 2.88066
6 2Q7D ANP 3.29218
7 2C42 PYR 3.7037
8 2C42 TPP 3.7037
9 2R7K AMZ 3.7037
10 2R7K ACP 3.7037
11 5DNC ASN 4.52675
12 5FIT AP2 4.7619
13 5JXF ARG ASP 5.34979
14 4INI AMP 5.38462
15 4NDO ATP 6.17284
16 2TCL RO4 6.50888
17 4EU7 CIT 6.58436
18 5G5G MCN 7.40741
19 5DOZ NDP 9.0535
20 1QD0 RR6 10.9375
21 5EYG NAP 11.1111
22 4I2D APC 12.3457
23 2GAG FAD 14.4033
24 6CC0 EWM 14.7679
25 2VZ0 D64 21.8107
26 2VZ0 NAP 21.8107
27 3N1S 5GP 22.6891
Pocket No.: 6; Query (leader) PDB : 3CQL; Ligand: NAG; Similar sites found with APoc: 21
This union binding pocket(no: 6) in the query (biounit: 3cql.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2PA4 UPG 1.23457
2 1WLE SRP 1.64609
3 3ERR AMP 2.05761
4 2EWM NAD 2.05761
5 3QCJ NX4 2.46914
6 1G60 SAM 2.46914
7 5N5D SAM 2.65487
8 4LRJ ANP 2.95858
9 5GM1 SAH 4.11523
10 4K26 NDP 4.52675
11 4NBW NAD 4.52675
12 5UQW GDP 4.7619
13 3JUK UPG 4.93827
14 4GLW 0XT 4.93827
15 3TN7 NJP 4.93827
16 5M3E APR 6.06061
17 2GYI HYA 6.17284
18 2GQT FAD 6.58436
19 6BSX E7S 7.30337
20 5V2J UDP 7.40741
21 2RKV ZBA 12.7572
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