Receptor
PDB id Resolution Class Description Source Keywords
4XG0 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A DOMAIN OF UNKNOWN FUNCTION (DUF1537) BORDETELLA BRONCHISEPTICA (BB3215), TARGET EFI-511620, WITHC ITRATE, DOMAIN SWAPPED DIMER, SPACE GROUP C2221 BORDETELLA BRONCHISEPTICA UNKNOWN FUNCTION ENZYME FUNCTION INITIATIVE EFI STRUCTURAGENOMICS
Ref.: ASSIGNMENT OF FUNCTION TO A DOMAIN OF UNKNOWN FUNCT DUF1537 IS A NEW KINASE FAMILY IN CATABOLIC PATHWAY ACID SUGARS. PROC.NATL.ACAD.SCI.USA V. 113 E4161 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:505;
A:503;
A:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CL A:502;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CIT A:501;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XG0 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A DOMAIN OF UNKNOWN FUNCTION (DUF1537) BORDETELLA BRONCHISEPTICA (BB3215), TARGET EFI-511620, WITHC ITRATE, DOMAIN SWAPPED DIMER, SPACE GROUP C2221 BORDETELLA BRONCHISEPTICA UNKNOWN FUNCTION ENZYME FUNCTION INITIATIVE EFI STRUCTURAGENOMICS
Ref.: ASSIGNMENT OF FUNCTION TO A DOMAIN OF UNKNOWN FUNCT DUF1537 IS A NEW KINASE FAMILY IN CATABOLIC PATHWAY ACID SUGARS. PROC.NATL.ACAD.SCI.USA V. 113 E4161 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4XG0 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4XG0 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XG0 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XG0; Ligand: CIT; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 4xg0.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VBU CDP 0.02593 0.41529 None
2 5JIY SAM 0.03 0.40232 0.729927
3 3NKS ACJ 0.01089 0.41572 1.40515
4 2BGS NDP 0.03013 0.40229 1.45349
5 5CMK GLU 0.01838 0.41594 1.5444
6 5FJN FAD 0.03599 0.42076 1.87354
7 5FJN BE2 0.03829 0.42076 1.87354
8 5BWX 4W4 0.01933 0.42255 1.89702
9 3VZ3 NAP 0.04626 0.40183 1.96937
10 3QKT ANP 0.02354 0.41268 2.0649
11 1P3D ANP 0.02579 0.4 2.10773
12 1WRA PC 0.007074 0.40749 2.27273
13 1PN4 HDC 0.0368 0.40324 2.5
14 1LDN NAD 0.02311 0.41113 2.53165
15 3FV1 DYH 0.01941 0.41767 3.125
16 1NC2 DOE 0.003556 0.43115 3.25581
17 1NC4 DOF 0.00335 0.42894 3.25581
18 1V59 FAD 0.02036 0.42836 3.51288
19 1ZMD FAD 0.009974 0.44638 3.74707
20 2F5Z FAD 0.02368 0.42126 3.74707
21 3HNA SAH 0.02517 0.40349 3.83275
22 4J56 FAD 0.04177 0.41506 4.21546
23 1MV8 NAD 0.03535 0.4019 4.21546
24 3F3E LEU 0.02452 0.42193 4.44965
25 2GZ3 NAP 0.02143 0.43863 4.68384
26 4ANW O92 0.02534 0.41078 4.68384
27 2PK3 GDD 0.02609 0.40683 4.68384
28 1F2U ATP 0.02109 0.4169 4.69799
29 4K26 NDP 0.03358 0.40909 4.71014
30 2HJR APR 0.004679 0.44706 4.87805
31 3N5O GSH 0.005095 0.43694 4.91803
32 1UTJ ABN 0.03 0.40265 4.95868
33 4ZFL 4NK 0.03236 0.40124 5.12821
34 1O97 AMP 0.03638 0.41816 5.30303
35 1O97 FAD 0.03638 0.41816 5.30303
36 2HQM FAD 0.04888 0.40335 5.62061
37 1O44 852 0.03252 0.42628 6.48148
38 1O94 AMP 0.01532 0.40674 7.25995
39 4YWV SSN 0.04409 0.40813 7.74194
40 2WPF WPF 0.04972 0.43125 9.36768
41 2WPF FAD 0.04901 0.43125 9.36768
42 5XDT MB3 0.01284 0.4332 10.3045
43 5XDT GDP 0.01011 0.43184 10.3045
44 1MJH ATP 0.01776 0.41268 10.4938
45 2V2V V12 0.02978 0.42473 10.7728
46 3QFA FAD 0.02897 0.42441 11.2069
47 1QIN GIP 0.03882 0.40093 13.1148
Pocket No.: 2; Query (leader) PDB : 4XG0; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4xg0.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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