Receptor
PDB id Resolution Class Description Source Keywords
1FFR 1.8 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF CHITINASE A MUTANT Y390F COMPLEXED WITH ACETYLCHITOHEXAOSE (NAG)6 SERRATIA MARCESCENS TIM BARREL PROTEIN-OLIGOSACCHARIDE COMPLEX HYDROLASE
Ref.: HIGH RESOLUTION STRUCTURAL ANALYSES OF MUTANT CHITI COMPLEXES WITH SUBSTRATES PROVIDE NEW INSIGHT INTO MECHANISM OF CATALYSIS. BIOCHEMISTRY V. 40 11338 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG NAG NAG NAG NAG NAG A:1;
Valid;
none;
submit data
1442.39 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WK2 2.05 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH CHITOTRIO-THIAZOLINE DITHIOAMIDE. SERRATIA MARCESCENS HYDROLASE THIAZOLINES CHITINASE A GLYCOSIDASE CHITIN HYDROLYSIS CHITIN DEGRADATION POLYSACCHARIDE DEGRADATION FAMILY 18 CHITINASES CARBOHYDRATE METABOLISM
Ref.: CHITINASE INHIBITION BY CHITOBIOSE AND CHITOTRIOSE THIAZOLINES. ANGEW.CHEM.INT.ED.ENGL. V. 49 2599 2010
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
12 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
13 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG NAG NAG NAG NAG NAG NAG; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NAG NAG NAG NAG NAG 1 1
2 NAG NAG NAG NDG 0.791667 0.907407
3 NAG NAG NAG NAG NAG 0.791667 0.907407
4 NAG NAG NAG NAG NDG NAG 0.791667 0.907407
5 NAG NAG NAG NAG 0.791667 0.907407
6 NAG NAG NAG NAG NAG NAG 0.791667 0.907407
7 NAG NAG NAG 0.791667 0.907407
8 NAG NAG NAG NAG NDG 0.791667 0.907407
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.791667 0.907407
10 NAG NAG NDG 0.791667 0.907407
11 NDG NAG NAG NDG NAG 0.791667 0.907407
12 NDG NAG NAG NAG 0.791667 0.907407
13 NAG NAG 0.791667 0.944444
14 CTO 0.791667 0.907407
15 NDG NAG NAG 0.791667 0.907407
16 NDG NAG NAG NDG 0.791667 0.907407
17 NAG NDG BMA 0.746835 0.962963
18 NAG NAG BMA 0.746835 0.962963
19 NAG GDL 0.736111 0.888889
20 CBS CBS 0.736111 0.888889
21 NAG NDG 0.736111 0.888889
22 CBS 0.736111 0.888889
23 NAG NAG BMA MAN NAG 0.673684 0.981481
24 NAG NAG BMA MAN 0.670455 0.962963
25 NAG NAG BMA BMA 0.662791 0.963636
26 NAG NAG BMA MAN MAN NAG NAG 0.627451 0.981481
27 NAG GAL NAG 0.619048 0.888889
28 CTO TMX 0.611765 0.777778
29 TCG 0.611765 0.777778
30 NAG BMA 0.582278 0.888889
31 GAL NAG GAL NAG GAL NAG 0.579545 0.907407
32 NAG GAL GAL NAG 0.579545 0.888889
33 NAG BMA NAG MAN MAN NAG NAG 0.558824 0.907407
34 SN5 SN5 0.555556 0.741379
35 GAL NDG 0.544304 0.833333
36 NDG GAL 0.544304 0.833333
37 NLC 0.544304 0.833333
38 A2G GAL NAG FUC 0.541667 0.907407
39 NAG NAG BMA MAN MAN MAN MAN 0.541284 0.962963
40 NOJ NAG NAG NAG 0.538462 0.912281
41 NOJ NAG NAG 0.538462 0.894737
42 FUC GAL NAG A2G 0.536082 1
43 NGA GAL BGC 0.534884 0.833333
44 NDG NAG 0.53012 0.907407
45 NAG MAN BMA NDG MAN NAG GAL 0.523364 0.907407
46 NAG NAG BMA MAN MAN 0.52 0.888889
47 MAN MAN NAG MAN NAG 0.52 0.888889
48 MBG A2G 0.518072 0.836364
49 A2G MBG 0.518072 0.836364
50 NGA GAL 0.512195 0.833333
51 GAL NAG 0.512195 0.833333
52 NAG GAL 0.512195 0.833333
53 NAG A2G 0.506024 0.888889
54 NAG NGA 0.506024 0.888889
55 GAL NAG GAL 0.505495 0.87037
56 NAG NAG NGT 0.505263 0.765625
57 MAN NAG 0.5 0.833333
58 DLD 0.494624 0.777778
59 GAL NAG MAN 0.494382 0.833333
60 MAN NAG GAL 0.494382 0.833333
61 NAG AMU NAG AMV 0.489796 0.875
62 NAG GAL GAL 0.488636 0.833333
63 MAN BMA NAG 0.488636 0.833333
64 GLA GAL NAG 0.488636 0.833333
65 3QL 0.483146 0.827586
66 NAG GAL GAL NAG GAL 0.478723 0.888889
67 NAG GAL BGC 0.478261 0.833333
68 MAN MAN NAG 0.478261 0.87037
69 NAG NGO 0.477778 0.79661
70 NAG MAN MAN MAN NAG GAL NAG GAL 0.476636 0.907407
71 NAG MAN GAL BMA NAG MAN NAG GAL 0.476636 0.907407
72 NAG MAN GAL BMA NDG MAN NAG GAL 0.476636 0.907407
73 MAN BMA NAG NAG MAN NAG GAL GAL 0.476636 0.907407
74 NAG FUC 0.47619 0.814815
75 AO3 0.475248 0.7
76 6Y2 0.474227 0.710145
77 GLC GAL NAG GAL 0.473684 0.833333
78 GCS GCS NAG 0.473684 0.854545
79 FUC GAL NAG 0.472527 0.851852
80 FUL GAL NAG 0.472527 0.851852
81 DR2 0.472527 0.851852
82 NDG GAL FUC 0.472527 0.851852
83 FUC GAL NDG 0.472527 0.851852
84 NGA GLA GAL BGC 0.46875 0.833333
85 NAG AMU 0.468085 0.890909
86 NAG MUB 0.468085 0.890909
87 M5G 0.464286 0.888889
88 NAA NAA AMI 0.461538 0.671233
89 UMG 0.457143 0.803279
90 G6S NAG 0.456522 0.661765
91 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.45614 0.888889
92 NAG MBG 0.453488 0.836364
93 AH0 NAG 0.452632 0.830508
94 NAG GCU NAG GCD 0.45045 0.862069
95 NAG MAN MAN 0.442105 0.833333
96 NAG MAN BMA 0.442105 0.833333
97 NGT NAG 0.442105 0.75
98 NAG MAN MAN MAN NAG 0.44 0.888889
99 GUM 0.438095 0.803279
100 FUC GAL A2G 0.43617 0.851852
101 FUC GLA A2G 0.43617 0.851852
102 FUC GL0 A2G 0.43617 0.851852
103 NGA GAL FUC 0.43617 0.851852
104 A2G GAL FUC 0.43617 0.851852
105 A2G GLA FUC 0.43617 0.851852
106 HS2 0.430108 0.803571
107 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.428571 0.907407
108 GAL BGC NAG GAL 0.427083 0.833333
109 NAG MAN MMA 0.425532 0.836364
110 UNU GAL NAG 0.424242 0.872727
111 A2G GAL BGC FUC 0.423077 0.851852
112 FUC BGC GAL NAG GAL 0.420561 0.851852
113 NAG MAN GAL MAN MAN NAG GAL 0.420561 0.888889
114 NA1 NAA AMI 0.418182 0.690141
115 2F8 0.417722 0.781818
116 MAG 0.417722 0.781818
117 NAG BMA MAN MAN MAN MAN 0.417476 0.833333
118 FUC BGC GAL NAG 0.417476 0.851852
119 NAG NM9 0.416667 0.875
120 NAG AH0 0.415842 0.830508
121 FUC GAL NAG A2G FUC 0.415094 0.907407
122 NAG GAL FUC FUC A2G 0.415094 0.907407
123 NG1 0.414634 0.698413
124 GN1 0.414634 0.698413
125 GLC FUC GAL FUC A2G 0.413462 0.87037
126 BGC FUC GAL FUC A2G 0.413462 0.87037
127 ASG 0.409639 0.6
128 NDG BDP BDP NPO NDG 0.408696 0.710145
129 A2G 0.407895 0.740741
130 BM3 0.407895 0.740741
131 NDG 0.407895 0.740741
132 HSQ 0.407895 0.740741
133 NGA 0.407895 0.740741
134 NAG 0.407895 0.740741
135 MMA MAN NAG MAN NAG NAG 0.403846 0.890909
136 GAL NGA A2G 0.402174 0.907407
137 BEK GAL NAG 0.401869 0.790323
138 NAG BDP NAG BDP NAG BDP NAG 0.4 0.890909
139 NAG GCU NAG GCU NAG GCU 5AX 0.4 0.890909
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 SN5; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UDG TMP 0.04585 0.40786 1.66113
2 5GQX GLC GLC GLC GLC 0.03576 0.41229 1.66667
3 3TTY GLA 0.04081 0.41208 1.66667
4 3B8I OXL 0.03432 0.41542 1.74216
5 5A2B MAL 0.038 0.41378 1.81087
6 4UOZ GLA 0.03773 0.41394 2.40741
7 3O75 F1X 0.04419 0.40015 2.57353
8 3FHQ BMA NGT MAN MAN 0.03587 0.40172 2.59259
9 5XQL C2E 0.01078 0.43872 3.43643
10 1OH2 SUC 0.04274 0.40819 4.60048
11 1A0T SUC 0.04313 0.40811 4.60048
12 2W92 NGT 0.02484 0.42324 5.55556
13 2VRQ XYP XYP AHR 0.0117 0.42587 7.8629
14 5HCF BGC 0.02815 0.43001 8.11808
15 2V73 SIA 0.01898 0.44011 8.90052
16 3BY9 SIN 0.002335 0.49156 10
17 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.001718 0.45865 20
18 4P8X NAG NAG NAG NAG NAG NAG 0.0000000001801 0.76811 39.3531
19 1NWU NAG NAG NAG NDG 0.00000000002249 0.78034 40.884
20 2DT3 NAG NAG NAG NAG NAG NAG 0.000000000393 0.75272 42.1053
Pocket No.: 2; Query (leader) PDB : 2WK2; Ligand: SN5 SN5 NGT; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UDG TMP 0.04585 0.40786 1.66113
2 5GQX GLC GLC GLC GLC 0.03576 0.41229 1.66667
3 3TTY GLA 0.04081 0.41208 1.66667
4 3B8I OXL 0.03432 0.41542 1.74216
5 5A2B MAL 0.038 0.41378 1.81087
6 4UOZ GLA 0.03773 0.41394 2.40741
7 3O75 F1X 0.04419 0.40015 2.57353
8 3FHQ BMA NGT MAN MAN 0.03587 0.40172 2.59259
9 1QW9 KHP 0.03472 0.40552 2.78884
10 5XQL C2E 0.01078 0.43872 3.43643
11 1OH2 SUC 0.04274 0.40819 4.60048
12 1A0T SUC 0.04313 0.40811 4.60048
13 2W92 NGT 0.02484 0.42324 5.55556
14 2VRQ XYP XYP AHR 0.0117 0.42587 7.8629
15 5HCF BGC 0.02815 0.43001 8.11808
16 2V73 SIA 0.01898 0.44011 8.90052
17 3BY9 SIN 0.002335 0.49156 10
18 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.001718 0.45865 20
19 4P8X NAG NAG NAG NAG NAG NAG 0.0000000001801 0.76811 39.3531
20 1NWU NAG NAG NAG NDG 0.00000000002249 0.78034 40.884
21 2DT3 NAG NAG NAG NAG NAG NAG 0.000000000393 0.75272 42.1053
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