Receptor
PDB id Resolution Class Description Source Keywords
1NWU 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF HUMAN CARTILAGE GP39 (HC-GP39) IN COMPL CHITOTETRAOSE HOMO SAPIENS CHITINASE-LIKE PROTEIN RHEUMATOID ARTHRITIS CHITIN N- ACETYLGLUCOSAMINE SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURE AND CARBOHYDRATE-BINDING PROPERTI HUMAN CARTILAGE GLYCOPROTEIN-39 J.BIOL.CHEM. V. 278 37753 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG I:1;
E:1;
G:1;
K:1;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG NAG NDG F:1;
L:1;
J:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
n/a n/a
NDG NAG NAG NDG H:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NWU 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF HUMAN CARTILAGE GP39 (HC-GP39) IN COMPL CHITOTETRAOSE HOMO SAPIENS CHITINASE-LIKE PROTEIN RHEUMATOID ARTHRITIS CHITIN N- ACETYLGLUCOSAMINE SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURE AND CARBOHYDRATE-BINDING PROPERTI HUMAN CARTILAGE GLYCOPROTEIN-39 J.BIOL.CHEM. V. 278 37753 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 1ZBC - TRP PRO TRP n/a n/a
5 2DT0 - NAG NAG NAG n/a n/a
6 2DT1 - NAG NAG NAG NAG n/a n/a
7 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
8 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
9 4WKH - NAG NAG n/a n/a
10 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
11 4WK9 - NAG NAG n/a n/a
12 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
13 4WKF - NAG NAG n/a n/a
14 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
15 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
16 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
17 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
18 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
19 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
20 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
21 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
22 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
23 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
24 3FY1 - NAA AMI NA1 n/a n/a
25 4P8V Kd = 204 uM NAG NAG n/a n/a
26 4AY1 - NAG NAG NAG NAG n/a n/a
27 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
12 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
13 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
14 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
15 6KXN - NAG NAG n/a n/a
16 6KXL - NAG C8 H15 N O6 CC(=O)N[C@....
17 6KXM - NAG NAG n/a n/a
18 1ZB5 - TRP PRO TRP n/a n/a
19 2DSU - NDG NAG NAG n/a n/a
20 1ZBC - TRP PRO TRP n/a n/a
21 2DT0 - NAG NAG NAG n/a n/a
22 2DT1 - NAG NAG NAG NAG n/a n/a
23 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
24 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
25 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
26 5Y2C - NAG NAG NAG NAG NAG n/a n/a
27 4WKH - NAG NAG n/a n/a
28 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
29 4WK9 - NAG NAG n/a n/a
30 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
31 4WKF - NAG NAG n/a n/a
32 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
33 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
34 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
35 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
36 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
37 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
38 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
39 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
40 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
41 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
42 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
43 3FY1 - NAA AMI NA1 n/a n/a
44 4P8V Kd = 204 uM NAG NAG n/a n/a
45 4AY1 - NAG NAG NAG NAG n/a n/a
46 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
47 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG NAG NDG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: NDG NAG NAG NDG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG NAG NDG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NAG NAG NAG NDG 1.0000
2 NAG NAG NAG NAG 0.9681
3 NDG NAG NAG NDG 0.9659
Ligand no: 2; Ligand: NDG NAG NAG NDG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NDG NAG NAG NDG 0.9997
2 NAG NAG NAG NDG 0.9659
3 NAG NAG NAG NAG 0.9436
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NWU; Ligand: NAG NAG NAG NDG; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1nwu.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2WK2 SN5 SN5 40.884
2 2WK2 SN5 NGT SN5 40.884
3 3B9A NAG NAG NAG NAG NAG NAG 41.1602
4 3G6M CFF 45.3039
5 3WD1 ST7 47.7901
6 3WD1 ST7 47.7901
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