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Receptor
PDB id Resolution Class Description Source Keywords
4KJG 2.38 Å EC: 3.1.3.1 STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPHATASE EXPRESSED I CELL RATTUS NORVEGICUS ALPHA/BETA FOLD HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPH ROLE OF CROWN DOMAIN IN MAMMALIAN ALKALINE PHOSPHAT J.STRUCT.BIOL. V. 184 182 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1001;
B:1002;
A:1001;
A:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
NAG NAG NAG B:1007;
Invalid;
none;
submit data
611.598 n/a O=C(N...
4NP A:1006;
B:1006;
Valid;
Valid;
none;
none;
submit data
219.089 C6 H6 N O6 P c1cc(...
MG A:1003;
B:1004;
B:1003;
B:1005;
A:1004;
A:1005;
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
24.305 Mg [Mg+2...
NAG NAG NAG NAG A:1008;
Invalid;
none;
submit data
814.792 n/a O=C(N...
NAG A:1007;
B:1010;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KJG 2.38 Å EC: 3.1.3.1 STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPHATASE EXPRESSED I CELL RATTUS NORVEGICUS ALPHA/BETA FOLD HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPH ROLE OF CROWN DOMAIN IN MAMMALIAN ALKALINE PHOSPHAT J.STRUCT.BIOL. V. 184 182 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4KJG - 4NP C6 H6 N O6 P c1cc(ccc1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ZED - PNP C7 H8 N O5 P C[P@@](=O)....
2 3MK1 - NPO C6 H5 N O3 c1cc(ccc1[....
3 3MK0 - NPO C6 H5 N O3 c1cc(ccc1[....
4 1ZEF - PHE C9 H11 N O2 c1ccc(cc1)....
5 3MK2 - PHE C9 H11 N O2 c1ccc(cc1)....
6 4KJG - 4NP C6 H6 N O6 P c1cc(ccc1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ZED - PNP C7 H8 N O5 P C[P@@](=O)....
2 3MK1 - NPO C6 H5 N O3 c1cc(ccc1[....
3 3MK0 - NPO C6 H5 N O3 c1cc(ccc1[....
4 1ZEF - PHE C9 H11 N O2 c1ccc(cc1)....
5 3MK2 - PHE C9 H11 N O2 c1ccc(cc1)....
6 4KJG - 4NP C6 H6 N O6 P c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 4NP 1 1
2 B4N 0.714286 0.866667
3 PNP 0.694444 0.906977
4 GWM 0.527778 0.619048
5 NCH 0.520833 0.629032
6 4NS 0.487179 0.76
7 BPM 0.461538 0.613636
8 NPE 0.45283 0.716981
9 K4V 0.439024 0.75
10 HPS 0.432432 0.634146
11 PGG 0.423729 0.625
12 NPO 0.416667 0.756098
13 PNE 0.403226 0.655738
14 PDE 0.403226 0.655738
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KJG; Ligand: 4NP; Similar sites found with APoc: 43
This union binding pocket(no: 1) in the query (biounit: 4kjg.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 6GBX S77 1.21581
2 6C02 APC 1.43443
3 6F30 UD1 1.63934
4 2UZ1 TPP 1.63934
5 6ARJ SAH 1.7192
6 1M7Y PPG 1.83908
7 5VEO AMP 1.92308
8 5AVF TAU 1.94553
9 3K5X P8D 2
10 5LIA 6XN 2.45902
11 1GSA GSH 2.53165
12 4ZBA GDS 2.69058
13 4LQY AMP 2.74314
14 3UN3 G16 2.75689
15 2B4Q NAP 2.89855
16 3MTW M3R 3.07377
17 2OYL IDC 3.07377
18 1DNP FAD 3.18471
19 1D09 PAL 3.26797
20 2GSU AMP 3.30789
21 4A3R CIT 3.48837
22 3AY6 NAI 3.71747
23 3AY6 BGC 3.71747
24 2J4K U5P 3.9823
25 4I2D APC 4
26 1T36 ORN 4.18848
27 4WEY EG6 4.2328
28 1GTE IUR 4.30328
29 1GTE FMN 4.30328
30 3HPF GAE 4.34783
31 4WO4 JLS 4.4898
32 3F8D FAD 4.64396
33 5W99 A1V 4.7619
34 1H5T DAU 4.77816
35 2RG0 CBI 4.88372
36 4UBT 3G6 5.01253
37 3IGZ 2PG 5.34759
38 3IGZ 3PG 5.34759
39 2D3S TNR 5.78512
40 5EGH PC 5.82751
41 1O98 2PG 7.17213
42 5A65 TPP 8.75576
43 1A8R GTP 9.04977
Pocket No.: 2; Query (leader) PDB : 4KJG; Ligand: 4NP; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4kjg.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5SVV FMN 3.64964
2 5E1M SAH 4.14938
3 1DKQ IHP 5.12195
4 2QZS 250 5.15464
5 2QZS GLC 5.15464
6 2QZS ADP 5.15464
7 2Z6C FMN 5.42636
8 5FIT AP2 6.12245
9 1DTP APU 6.31579
10 2D0V PQQ 6.94444
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