Receptor
PDB id Resolution Class Description Source Keywords
4DHL 2.3 Å EC: 3.1.3.2 CRYSTAL STRUCTURE OF RED KIDNEY BEAN PURPLE ACID PHOSPHATASE COMPLEX WITH MAYBRIDGE FRAGMENT MO07123 PHASEOLUS VULGARIS CATALYTIC C DOMAIN N TERMINAL DOMAIN PHOSPHATASE ACID PHOPHOSPHORIC MONOESTER HYDROLASES HYDROLASE MO07123 MAYBRIFRAGMENT LYSOSOME
Ref.: IDENTIFICATION OF PURPLE ACID PHOSPHATASE INHIBITOR FRAGMENT-BASED SCREENING: PROMISING NEW LEADS FOR OSTEOPOROSIS THERAPEUTICS. CHEM.BIOL.DRUG DES. V. 80 665 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0K7 A:503;
B:503;
C:503;
D:503;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 33 uM
219.26 C11 H9 N O2 S Cc1cc...
EDO A:507;
D:506;
D:507;
D:508;
D:510;
D:511;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FE A:502;
B:502;
C:502;
D:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:504;
C:504;
D:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:508;
B:507;
B:508;
C:508;
C:512;
D:509;
D:517;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC B:504;
C:506;
D:515;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
367.351 n/a O=C(N...
NAG FUC NAG A:509;
A:512;
A:515;
B:509;
C:509;
D:512;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data n/a n/a n/a n/a
SO4 A:505;
A:506;
B:506;
C:505;
D:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:501;
B:501;
C:501;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DHL 2.3 Å EC: 3.1.3.2 CRYSTAL STRUCTURE OF RED KIDNEY BEAN PURPLE ACID PHOSPHATASE COMPLEX WITH MAYBRIDGE FRAGMENT MO07123 PHASEOLUS VULGARIS CATALYTIC C DOMAIN N TERMINAL DOMAIN PHOSPHATASE ACID PHOPHOSPHORIC MONOESTER HYDROLASES HYDROLASE MO07123 MAYBRIFRAGMENT LYSOSOME
Ref.: IDENTIFICATION OF PURPLE ACID PHOSPHATASE INHIBITOR FRAGMENT-BASED SCREENING: PROMISING NEW LEADS FOR OSTEOPOROSIS THERAPEUTICS. CHEM.BIOL.DRUG DES. V. 80 665 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4DSY Ki = 37 uM 0LO C12 H9 N O2 c1ccc(cc1)....
2 4DHL Ki = 33 uM 0K7 C11 H9 N O2 S Cc1ccc(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4DSY Ki = 37 uM 0LO C12 H9 N O2 c1ccc(cc1)....
2 4DHL Ki = 33 uM 0K7 C11 H9 N O2 S Cc1ccc(cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4DSY Ki = 37 uM 0LO C12 H9 N O2 c1ccc(cc1)....
2 4DHL Ki = 33 uM 0K7 C11 H9 N O2 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0K7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0K7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DHL; Ligand: 0K7; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 4dhl.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HP1 ATP 0.003775 0.45291 2.11268
2 5KAS PC 0.00001256 0.55901 2.34742
3 1E8G FAD 0.0477 0.40695 2.58216
4 4NST ADP 0.006523 0.43199 2.98507
5 5FCB AMP 0.000007406 0.56843 3.99061
6 5B4B LP5 0.003396 0.46625 4.03226
7 5I85 PC 0.000002961 0.5566 4.22535
8 5LXT ACP 0.02042 0.40812 4.22535
9 5EFQ ADP 0.0063 0.4332 4.32277
10 3RL3 5GP 0.00001333 0.57026 4.39189
11 1II7 DA 0.0000006833 0.5882 4.8048
12 5IHE D5M 0.000002316 0.59589 4.92958
13 4PEG 5GP 0.0003175 0.46238 5.55556
14 4PFT MAB 0.0167 0.42692 5.86854
15 1ZDT PEF 0.03628 0.40093 6.22407
16 4ZX2 4TE 0.00006777 0.51459 7.50751
17 2BOY BHO 0.009889 0.41163 8.26772
18 4H2F ADN 0.001897 0.46813 9.38967
19 2ZO9 MLI 0.0000005058 0.62227 11.3139
20 4J6O CIT 0.001413 0.44856 13.6364
21 3IB8 AMP 0.000002139 0.61292 16.6667
Pocket No.: 2; Query (leader) PDB : 4DHL; Ligand: 0K7; 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: 4dhl.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DHL; Ligand: 0K7; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4dhl.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IKR PVP 0.03599 0.40712 1.51976
2 4WQ2 3SU 0.00934 0.41995 3.46821
3 1OGD RIP 0.01011 0.40825 3.81679
4 1E2S CSN 0.0105 0.41739 6.80751
Pocket No.: 4; Query (leader) PDB : 4DHL; Ligand: 0K7; 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: 4dhl.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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