Receptor
PDB id Resolution Class Description Source Keywords
4CML 2.3 Å EC: 3.1.3.36 CRYSTAL STRUCTURE OF INPP5B IN COMPLEX WITH PHOSPHATIDYLINOS BISPHOSPHATE HOMO SAPIENS HYDROLASE SGC SIGNALLING STRUCTURAL GENOMICS CONSORTIUM SMAGNESIUM BINDING
Ref.: STRUCTURAL BASIS FOR PHOSPHOINOSITIDE SUBSTRATE REC CATALYSIS, AND MEMBRANE INTERACTIONS IN HUMAN INOSI POLYPHOSPHATE 5-PHOSPHATASES. STRUCTURE V. 22 744 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1569;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
SO4 A:1571;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GOL A:1572;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
52N A:1568;
 Valid;
 none;
 submit data
746.566 C25 H49 O19 P3 CCCCC...
CL A:1570;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CML 2.3 Å EC: 3.1.3.36 CRYSTAL STRUCTURE OF INPP5B IN COMPLEX WITH PHOSPHATIDYLINOS BISPHOSPHATE HOMO SAPIENS HYDROLASE SGC SIGNALLING STRUCTURAL GENOMICS CONSORTIUM SMAGNESIUM BINDING
Ref.: STRUCTURAL BASIS FOR PHOSPHOINOSITIDE SUBSTRATE REC CATALYSIS, AND MEMBRANE INTERACTIONS IN HUMAN INOSI POLYPHOSPHATE 5-PHOSPHATASES. STRUCTURE V. 22 744 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CML - 52N C25 H49 O19 P3 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CML - 52N C25 H49 O19 P3 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4CML - 52N C25 H49 O19 P3 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 52N; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 52N 1 1
2 PIO 1 1
3 PIF 0.873239 1
4 IP9 0.863014 0.979592
5 PIZ 0.851351 0.979592
6 PII 0.794521 0.979592
7 PBU 0.753425 0.938776
8 B7N 0.707317 0.96
9 T7X 0.651685 0.96
10 DB4 0.631579 0.938776
11 5P5 0.620253 0.938776
12 PIB 0.620253 0.938776
13 3PH 0.616438 0.857143
14 6PH 0.616438 0.857143
15 7PH 0.616438 0.857143
16 F57 0.616438 0.857143
17 LPP 0.616438 0.857143
18 P5S 0.6125 0.736842
19 7P9 0.608108 0.857143
20 CD4 0.602564 0.82
21 PEF 0.594937 0.694915
22 8PE 0.594937 0.694915
23 PTY 0.594937 0.694915
24 PEH 0.594937 0.694915
25 PEV 0.594937 0.694915
26 PA8 0.594595 0.8
27 HGX 0.592593 0.645161
28 PC7 0.592593 0.645161
29 PX4 0.592593 0.645161
30 LIO 0.592593 0.645161
31 PLD 0.592593 0.645161
32 6PL 0.592593 0.645161
33 HGP 0.592593 0.645161
34 PD7 0.589041 0.857143
35 LHG 0.5875 0.823529
36 PGT 0.5875 0.823529
37 9PE 0.5875 0.694915
38 PEE 0.5875 0.683333
39 PX8 0.586667 0.8
40 PX2 0.586667 0.8
41 XP5 0.567901 0.645161
42 PIE 0.549451 0.901961
43 M7U 0.548781 0.857143
44 D21 0.548781 0.84
45 CN3 0.546512 0.82
46 PSF 0.54321 0.736842
47 44E 0.540541 0.857143
48 LOP 0.534091 0.683333
49 L9Q 0.534091 0.683333
50 6OU 0.534091 0.683333
51 PCW 0.533333 0.634921
52 D3D 0.52809 0.807692
53 PGW 0.52809 0.807692
54 P50 0.527473 0.706897
55 HXG 0.52439 0.645161
56 CN6 0.523256 0.82
57 DR9 0.522222 0.807692
58 PGV 0.522222 0.807692
59 PCK 0.521739 0.615385
60 44G 0.518519 0.823529
61 CDL 0.518072 0.745098
62 PGK 0.516484 0.777778
63 P6L 0.516484 0.807692
64 DGG 0.516129 0.846154
65 OZ2 0.51087 0.807692
66 PSC 0.510417 0.634921
67 ZPE 0.505495 0.683333
68 PEK 0.5 0.683333
69 MC3 0.494253 0.606557
70 PC1 0.494253 0.606557
71 PCF 0.494253 0.606557
72 GP7 0.489583 0.683333
73 3PE 0.488372 0.627119
74 AGA 0.482759 0.788462
75 4PT 0.477778 0.882353
76 PDK 0.475728 0.61194
77 3PI 0.465909 0.9
78 DDR 0.460526 0.6
79 L2C 0.460526 0.6
80 DGA 0.460526 0.6
81 1EM 0.460526 0.6
82 FAW 0.460526 0.6
83 DGD 0.454545 0.709091
84 1O2 0.444444 0.690909
85 3TF 0.44 0.690909
86 P3A 0.438776 0.773585
87 SQD 0.4375 0.71875
88 1L2 0.424528 0.690909
89 EPH 0.415094 0.683333
90 NKN 0.4125 0.82
91 NKO 0.4125 0.82
92 IBS 0.405063 0.74
93 LP3 0.404494 0.650794
94 LPC 0.404494 0.650794
95 LAP 0.404494 0.650794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CML; Ligand: 52N; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4cml.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CML; Ligand: 52N; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cml.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CML; Ligand: 52N; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4cml.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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