Receptor
PDB id Resolution Class Description Source Keywords
5V03 1.58 Å NON-ENZYME: TRANSCRIPT_TRANSLATE A POSITIVE ALLOSTERIC MODULATOR BINDING POCKET IN SK2 ION CH SHARED BY RILUZOLE AND CYPPA HOMO SAPIENS CALCIUM-ACTIVATED ION CHANNELS ACTIVATOR CALMODULIN TRANSPROTEIN-METAL BINDING PROTEIN COMPLEX
Ref.: AN INTRACELLULAR ALLOSTERIC MODULATOR BINDING POCKE ION CHANNELS IS SHARED BY MULTIPLE CHEMOTYPES. STRUCTURE V. 26 533 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA R:203;
R:202;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
658 R:201;
 Valid;
 none;
 submit data
299.758 C15 H14 Cl N5 Cc1cc...
SO4 B:501;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5V03 1.58 Å NON-ENZYME: TRANSCRIPT_TRANSLATE A POSITIVE ALLOSTERIC MODULATOR BINDING POCKET IN SK2 ION CH SHARED BY RILUZOLE AND CYPPA HOMO SAPIENS CALCIUM-ACTIVATED ION CHANNELS ACTIVATOR CALMODULIN TRANSPROTEIN-METAL BINDING PROTEIN COMPLEX
Ref.: AN INTRACELLULAR ALLOSTERIC MODULATOR BINDING POCKE ION CHANNELS IS SHARED BY MULTIPLE CHEMOTYPES. STRUCTURE V. 26 533 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4J9Z - 1KP C8 H4 Cl2 N2 O2 c1cc(c(c2c....
2 5V03 - 658 C15 H14 Cl N5 Cc1cc(n(n1....
3 5WC5 - AJV C8 H5 F N2 O2 C1=CC2=C(C....
4 4G28 - 0W8 C9 H10 N2 O CCN1c2cccc....
5 5V02 - 657 C8 H5 F3 N2 O S c1cc2c(cc1....
6 5WBX - AJY C9 H7 Br N2 O2 Cc1cc2c(cc....
7 4G27 - PHU C7 H8 N2 O c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4J9Z - 1KP C8 H4 Cl2 N2 O2 c1cc(c(c2c....
2 5V03 - 658 C15 H14 Cl N5 Cc1cc(n(n1....
3 5WC5 - AJV C8 H5 F N2 O2 C1=CC2=C(C....
4 4G28 - 0W8 C9 H10 N2 O CCN1c2cccc....
5 5V02 - 657 C8 H5 F3 N2 O S c1cc2c(cc1....
6 5WBX - AJY C9 H7 Br N2 O2 Cc1cc2c(cc....
7 4G27 - PHU C7 H8 N2 O c1ccc(cc1)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4J9Z - 1KP C8 H4 Cl2 N2 O2 c1cc(c(c2c....
2 5V03 - 658 C15 H14 Cl N5 Cc1cc(n(n1....
3 5WC5 - AJV C8 H5 F N2 O2 C1=CC2=C(C....
4 4G28 - 0W8 C9 H10 N2 O CCN1c2cccc....
5 5V02 - 657 C8 H5 F3 N2 O S c1cc2c(cc1....
6 5WBX - AJY C9 H7 Br N2 O2 Cc1cc2c(cc....
7 4G27 - PHU C7 H8 N2 O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 658; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 658 1 1
2 RC0 0.545455 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 658; Similar ligands found: 110
No: Ligand Similarity coefficient
1 UUL 0.9352
2 CK8 0.9351
3 XZ1 0.9347
4 CK6 0.9313
5 8MY 0.9207
6 XO3 0.9192
7 7SB 0.9105
8 IHU 0.9100
9 9YD 0.9076
10 D64 0.9068
11 F91 0.9067
12 8V7 0.9021
13 MQ1 0.9016
14 5XM 0.9005
15 NVS 0.9000
16 DTQ 0.8998
17 40N 0.8989
18 5RX 0.8964
19 38D 0.8958
20 QUE 0.8948
21 5RW 0.8945
22 6JM 0.8916
23 1HP 0.8906
24 1CE 0.8903
25 1UA 0.8900
26 HMO 0.8887
27 6EP 0.8880
28 6XC 0.8872
29 P5W 0.8870
30 L02 0.8865
31 CK4 0.8864
32 GBJ 0.8852
33 WUL 0.8846
34 DN8 0.8845
35 GEN 0.8834
36 39R 0.8830
37 P0F 0.8823
38 MI2 0.8821
39 1W3 0.8814
40 C17 0.8801
41 6QT 0.8799
42 47X 0.8789
43 1Q4 0.8788
44 4UE 0.8784
45 D9Q 0.8776
46 5EZ 0.8764
47 S9T 0.8757
48 4ZW 0.8756
49 EBB 0.8753
50 22M 0.8752
51 4JV 0.8747
52 4KN 0.8744
53 LJV 0.8742
54 KC6 0.8741
55 ENY 0.8741
56 3WL 0.8740
57 6XR 0.8737
58 R9T 0.8725
59 2BE 0.8720
60 FL8 0.8715
61 DX6 0.8708
62 FO2 0.8705
63 6JO 0.8702
64 IZ9 0.8702
65 H0V 0.8698
66 MYU 0.8689
67 E8Z 0.8689
68 E9L 0.8685
69 3K1 0.8684
70 HAU 0.8680
71 4AJ 0.8680
72 REN 0.8677
73 X8I 0.8673
74 GQZ 0.8671
75 0DJ 0.8664
76 IYX 0.8663
77 FUN 0.8660
78 3TI 0.8659
79 ZAR 0.8659
80 338 0.8653
81 FZB 0.8652
82 S16 0.8652
83 T98 0.8649
84 196 0.8644
85 AP6 0.8644
86 2TH 0.8640
87 JVB 0.8638
88 G2V 0.8637
89 AGI 0.8632
90 TFX 0.8630
91 205 0.8630
92 QS4 0.8629
93 FX5 0.8628
94 AU6 0.8623
95 JYM 0.8618
96 0DF 0.8607
97 AOB 0.8607
98 TVC 0.8606
99 VGV 0.8596
100 X2L 0.8585
101 4B8 0.8579
102 4WA 0.8574
103 GUS 0.8564
104 I0D 0.8563
105 1VJ 0.8559
106 N5B 0.8559
107 3WK 0.8559
108 JZJ 0.8548
109 D26 0.8545
110 Q7U 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5V03; Ligand: 658; 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: 5v03.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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