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Receptor
PDB id Resolution Class Description Source Keywords
4EHQ 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF ORAI1 IN C WITH CA2+/CALMODULIN DISPLAYS A UNIQUE BINDING MODE RATTUS NORVEGICUS CALMODULIN ORAI1 CALCIUM DEPENDENT INACTIVATION EF HAND BINDING CALCIUM-DEPENDENT INACTIVATION CALMODULIN BINDINGOF ORAI1 NONE CYTOSOL PROTEIN BINDING
Ref.: CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF O COMPLEX WITH CA2+*CALMODULIN DISPLAYS A UNIQUE BIND J.BIOL.CHEM. V. 287 43030 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:201;
A:202;
A:203;
A:204;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GBL A:205;
A:206;
A:207;
G:101;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
86.089 C4 H6 O2 C1CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EHQ 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF ORAI1 IN C WITH CA2+/CALMODULIN DISPLAYS A UNIQUE BINDING MODE RATTUS NORVEGICUS CALMODULIN ORAI1 CALCIUM DEPENDENT INACTIVATION EF HAND BINDING CALCIUM-DEPENDENT INACTIVATION CALMODULIN BINDINGOF ORAI1 NONE CYTOSOL PROTEIN BINDING
Ref.: CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF O COMPLEX WITH CA2+*CALMODULIN DISPLAYS A UNIQUE BIND J.BIOL.CHEM. V. 287 43030 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4EHQ - GBL C4 H6 O2 C1CC(=O)OC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4EHQ - GBL C4 H6 O2 C1CC(=O)OC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4EHQ - GBL C4 H6 O2 C1CC(=O)OC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GBL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GBL 1 1
2 ECE 0.6 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EHQ; Ligand: GBL; 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: 4ehq.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4EHQ; Ligand: GBL; Similar sites found with APoc: 94
This union binding pocket(no: 2) in the query (biounit: 4ehq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5GUF CTP None
2 3CYI ATP None
3 1DQE BOM None
4 3RET SAL None
5 3RET PYR None
6 3FRQ ERY None
7 5MY8 RXZ 2.02703
8 3H78 BE2 2.7027
9 3AAQ ARU 2.7027
10 1H5T TYD 3.37838
11 3A1C ACP 3.37838
12 1J6W MET 3.37838
13 2FP2 TSA 3.37838
14 3KP6 SAL 4.05405
15 1HSK FAD 4.05405
16 4P8K 38C 4.05405
17 4P8K FAD 4.05405
18 1GRO ICT 4.05405
19 3QP8 HL0 4.05405
20 1NYT NAP 4.05405
21 2XMY CDK 4.72973
22 5U3B 7TD 4.72973
23 3P3G UKW 4.72973
24 3P3G 3P3 4.72973
25 3IPQ 965 4.72973
26 4X6F 3XU 4.7619
27 5AE2 FAD 5.40541
28 5AE2 FYC 5.40541
29 5BNS 4VM 5.40541
30 2APC UDM 5.40541
31 6FTB M0E 5.40541
32 2QZ4 ADP 5.40541
33 1Q8V MAN MAN 5.40541
34 2PHW MAN MAN 5.40541
35 2AUY NAG MAN MMA 5.40541
36 3UB7 ACM 5.40541
37 2PHR MAN MAN 5.40541
38 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 5.71429
39 5W4W 9WG 6.08108
40 5TE1 7A2 6.08108
41 1KHT AMP 6.08108
42 5TDF ADE 6.08108
43 4KP7 1UQ 6.08108
44 4KP7 NAP 6.08108
45 2HK9 NAP 6.08108
46 5OCM 9RH 6.08108
47 1EBL COA 6.75676
48 1QMG APX 7.43243
49 3KYQ DPV 8.10811
50 3ZOK NAD 8.10811
51 3BPX SAL 8.10811
52 1T3Q MCN 8.10811
53 1C9K 5GP 8.78378
54 1YYE 196 8.78378
55 2FXU BID 9.45946
56 2OFV 242 9.45946
57 5K13 6Q7 9.45946
58 5EXE 5SR 9.45946
59 4O6M C5P 10.8108
60 4ZOH FAD 10.8108
61 3TAO PGH 10.8108
62 1LN1 DLP 11.4865
63 1OFD AKG 12.1622
64 4AMV F6R 12.1622
65 5NCJ HL5 12.8378
66 5NCJ SIN 12.8378
67 4RW3 TDA 12.8378
68 4DOO DAO 12.8378
69 2BHW LUX 12.8378
70 1RM6 FAD 13.5135
71 1FFU FAD 13.5135
72 1FFU CDP 13.5135
73 1IG3 VIB 14.1892
74 2P8U COA 14.1892
75 1FIQ FAD 14.8649
76 3NRZ FAD 14.8649
77 4XVX P33 FDA 14.8649
78 3EBL GA4 15.5405
79 3E8N ATP 15.5405
80 3E8N VRA 15.5405
81 1N62 MCN 15.5405
82 2ZSH GA3 16.3636
83 3HRD FAD 16.8919
84 3HRD MCN 16.8919
85 4OB6 S2T 18.2432
86 6BMS PLM 19.5946
87 5CCM SAM 25
88 5CCM 4ZX 25
89 6FP4 FAD 25
90 5U98 1KX 30
91 4RGQ 1GP 30
92 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 30
93 4RGQ 13P 30
94 1N8V BDD 40
Pocket No.: 3; Query (leader) PDB : 4EHQ; Ligand: GBL; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 4ehq.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 5CYV WCA None
2 1XQP 8HG None
3 5GP0 GPP 2.02703
4 1M5B BN1 2.7027
5 5LJ0 6XX 4.61538
6 4YP5 NAP 4.72973
7 3ZM6 2GN 6.08108
8 5YS9 FAD 6.75676
9 3VZ3 NAP 7.43243
10 1OAA OAA 8.10811
11 4N70 2HX 8.10811
12 6EKZ SNP 8.78378
13 1RJW ETF 11.4865
14 5Y9D FAD 11.4865
15 4PXQ UAP SGN IDS SGN IDS SGN 15.5405
16 5LD8 6U5 19.5946
17 5A4W QCT 30
Pocket No.: 4; Query (leader) PDB : 4EHQ; Ligand: GBL; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 4ehq.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 3VSS FRU 10.1351
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