Receptor
PDB id Resolution Class Description Source Keywords
6F8N 1.45 Å EC: 3.-.-.- KEY RESIDUES AFFECTING TRANSGLYCOSYLATION ACTIVITY IN FAMILY CHITINASES - INSIGHTS INTO DONOR AND ACCEPTOR SUBSITES SERRATIA PROTEAMACULANS (STRAIN 568) CHITOOLIGOSACCHARIDES DEGREE OF POLYMERIZATION HYDROLYSISTRANSGLYCOSYLATION CHITINASE CARBOHYDRATE HYDROLASE
Ref.: KEY RESIDUES AFFECTING TRANSGLYCOSYLATION ACTIVITY 18 CHITINASES: INSIGHTS INTO DONOR AND ACCEPTOR SUB BIOCHEMISTRY V. 57 4325 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:503;
A:504;
B:504;
B:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:505;
B:505;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAG NAG D:1;
C:1;
Valid;
Valid;
none;
none;
Kd = 0.24 mM
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HM1 1.54 Å EC: 3.-.-.- STRUCTURAL AND THERMODYNAMIC SIGNATURES OF LIGAND BINDING TO ENIGMATIC CHITINASE-D FROM SERRATIA PROTEAMACULANS SERRATIA PROTEAMACULANS (STRAIN 568) CHITINASE CARBOHYDRATE HYDROLASE
Ref.: STRUCTURAL AND THERMODYNAMIC SIGNATURES OF LIGAND B THE ENIGMATIC CHITINASE D OF SERRATIA PROTEAMACULAN J.PHYS.CHEM.B V. 123 2270 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6F8N Kd = 0.24 mM NAG NAG n/a n/a
2 6HM1 Kd = 0.91 uM AO3 C25 H42 N4 O14 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6F8N Kd = 0.24 mM NAG NAG n/a n/a
2 6HM1 Kd = 0.91 uM AO3 C25 H42 N4 O14 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6F8N Kd = 0.24 mM NAG NAG n/a n/a
2 6HM1 Kd = 0.91 uM AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG 1 1
2 GDL NAG 0.608696 0.979592
3 NAG GCS GCS 0.607595 0.921569
4 NAG GAL 0.588235 0.918367
5 NAG NAG NAG NAG NAG NAG NAG NAG 0.575342 0.96
6 NDG NAG NAG NAG NAG 0.575342 0.96
7 NAG NAG NAG NAG NAG NAG 0.575342 0.96
8 NAG NAG NAG NAG NAG 0.575342 0.96
9 NAG GAL GAL 0.519481 0.918367
10 NAG NAG NAG TMX 0.518519 0.813559
11 NAG GAL NAG 0.506173 0.979592
12 NAG GAL FUC A2G 0.5 0.938776
13 NAG G6S 0.5 0.707692
14 ASG 0.492754 0.646154
15 NAG GAL NAG GAL 0.488095 0.979592
16 NAG GAL NAG GAL NAG GAL 0.488095 0.96
17 KPM 0.483146 0.886792
18 SN5 SN5 0.473684 0.811321
19 NAG GAL UNU 0.45977 0.921569
20 NAG NAG MAN MAN MAN 0.452632 0.979592
21 NAG NAG BMA MAN NAG 0.451613 0.96
22 NAG GAL FUC GLA 0.449438 0.938776
23 NAG GAL BEK 0.431579 0.827586
24 NDG 0.430769 0.816327
25 BM3 0.430769 0.816327
26 NAG 0.430769 0.816327
27 A2G 0.430769 0.816327
28 HSQ 0.430769 0.816327
29 NGA 0.430769 0.816327
30 NAG GAL BGC GAL 0.430233 0.918367
31 NAG BMA MAN MAN MAN MAN 0.421053 0.918367
32 ASG GC4 0.41573 0.681818
33 NAG GCU NAG GCD 0.413462 0.907407
34 NDG NAG 0.4125 0.96
35 GAL NAG GAL 0.411765 0.918367
36 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.41 0.918367
37 NAG GAL SIA 0.407767 0.942308
38 BGC GAL NGA 0.404762 0.918367
39 TVD GAL 0.402597 0.96
40 NAG NAG NAG NAG NAG NAG NAG 0.402299 0.924528
41 NAG NAG NAG 0.402299 0.924528
42 NAG NAG NAG NAG 0.402299 0.924528
43 MBG A2G 0.4 0.92
44 NAG NOJ NAG NAG 0.4 0.875
45 MAN NAG GAL 0.4 0.918367
46 NAG NOJ NAG 0.4 0.890909
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG; Similar ligands found: 10
No: Ligand Similarity coefficient
1 NAG NGO 0.9606
2 NGT NAG 0.9302
3 SN5 NGT 0.9295
4 3QL 0.9276
5 GAL NAG 0.9035
6 NGA NAG 0.8967
7 NDG GAL 0.8890
8 MBG NAG 0.8829
9 GAL NGA 0.8823
10 BGC BGC 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HM1; Ligand: AO3; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 6hm1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3RM4 3RM 39.4937
2 3WQV GCS GCS GCS GCS GCS 41.2658
3 3WD1 ST7 42.75
4 6ZE8 QGB 45.2055
5 6ZE8 QGB 45.2055
6 6ZE8 QGB 45.2055
7 6ZE8 QGB 45.2055
8 6ZE8 QGB 45.2055
9 4R5E AO3 48.2759
APoc FAQ
Feedback