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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: 91
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 7PH 0.616438 0.857143
14 F57 0.616438 0.857143
15 LPP 0.616438 0.857143
16 6PH 0.616438 0.857143
17 3PH 0.616438 0.857143
18 P5S 0.6125 0.736842
19 7P9 0.608108 0.857143
20 CD4 0.602564 0.82
21 PTY 0.594937 0.694915
22 PEF 0.594937 0.694915
23 8PE 0.594937 0.694915
24 PEV 0.594937 0.694915
25 PEH 0.594937 0.694915
26 HGP 0.592593 0.645161
27 HGX 0.592593 0.645161
28 6PL 0.592593 0.645161
29 PC7 0.592593 0.645161
30 LIO 0.592593 0.645161
31 PLD 0.592593 0.645161
32 PD7 0.589041 0.857143
33 9PE 0.5875 0.694915
34 LHG 0.5875 0.823529
35 PGT 0.5875 0.823529
36 PEE 0.5875 0.683333
37 PX8 0.586667 0.8
38 PX2 0.586667 0.8
39 XP5 0.567901 0.645161
40 PIE 0.549451 0.901961
41 D21 0.548781 0.84
42 M7U 0.548781 0.857143
43 CN3 0.546512 0.82
44 PSF 0.54321 0.736842
45 44E 0.540541 0.857143
46 LOP 0.534091 0.683333
47 6OU 0.534091 0.683333
48 L9Q 0.534091 0.683333
49 PCW 0.533333 0.634921
50 PGW 0.52809 0.807692
51 D3D 0.52809 0.807692
52 P50 0.527473 0.706897
53 CN6 0.523256 0.82
54 DR9 0.522222 0.807692
55 PGV 0.522222 0.807692
56 PCK 0.521739 0.615385
57 44G 0.518519 0.823529
58 CDL 0.518072 0.745098
59 PGK 0.516484 0.777778
60 P6L 0.516484 0.807692
61 DGG 0.516129 0.846154
62 OZ2 0.51087 0.807692
63 PSC 0.510417 0.634921
64 ZPE 0.505495 0.683333
65 PEK 0.5 0.683333
66 PCF 0.494253 0.606557
67 PC1 0.494253 0.606557
68 MC3 0.494253 0.606557
69 GP7 0.489583 0.683333
70 3PE 0.488372 0.627119
71 AGA 0.482759 0.788462
72 4PT 0.477778 0.882353
73 PDK 0.475728 0.61194
74 3PI 0.465909 0.9
75 DDR 0.460526 0.6
76 L2C 0.460526 0.6
77 FAW 0.460526 0.6
78 DGA 0.460526 0.6
79 DGD 0.454545 0.709091
80 1O2 0.444444 0.690909
81 3TF 0.44 0.690909
82 P3A 0.438776 0.773585
83 SQD 0.4375 0.71875
84 1L2 0.424528 0.690909
85 EPH 0.415094 0.683333
86 NKN 0.4125 0.82
87 NKO 0.4125 0.82
88 IBS 0.405063 0.74
89 LAP 0.404494 0.650794
90 LP3 0.404494 0.650794
91 LPC 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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