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Receptor
PDB id Resolution Class Description Source Keywords
5H9I 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GEOBACTER METALLIREDUCENS SMUG1 WITH XA GEOBACTER METALLIREDUCENS (STRAIN GS-153774 / DSM 7210) SMUG1 DNA DAMAGE BASE EXCISION REPAIR SUBSTRATE SPECIFICIHYDROLASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE SPECIFICITY IN GEOBAC METALLIREDUCENS SMUG1 ACS CHEM.BIOL. V. 11 1729 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:306;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
GOL A:303;
A:304;
A:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
LEA A:307;
Invalid;
none;
submit data
102.132 C5 H10 O2 CCCCC...
XAN A:301;
Valid;
none;
submit data
152.111 C5 H4 N4 O2 c1[nH...
BME A:305;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H9I 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GEOBACTER METALLIREDUCENS SMUG1 WITH XA GEOBACTER METALLIREDUCENS (STRAIN GS-153774 / DSM 7210) SMUG1 DNA DAMAGE BASE EXCISION REPAIR SUBSTRATE SPECIFICIHYDROLASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE SPECIFICITY IN GEOBAC METALLIREDUCENS SMUG1 ACS CHEM.BIOL. V. 11 1729 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5H9I - XAN C5 H4 N4 O2 c1[nH]c2c(....
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 5H9I - XAN C5 H4 N4 O2 c1[nH]c2c(....
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 5H9I - XAN C5 H4 N4 O2 c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XAN 1 1
2 290 0.4375 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9I; Ligand: XAN; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 5h9i.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3D3W NAP 0.833333
2 5ANU 58T 1.89873
3 6AMI TRP 2.08333
4 2IU8 PLM 2.5
5 3NYQ MCA 2.5
6 3NYQ AMP 2.5
7 4O1M NAD 2.5
8 3EFS BTN 2.57511
9 1VJY 460 2.91667
10 1OMO NAD 2.91667
11 1LK7 DER 3.05677
12 3FCI 3FI 3.13901
13 1UDH URA 3.33333
14 1GPE FAD 3.33333
15 5EFQ ADP 3.33333
16 1RC0 KT5 3.34928
17 5OJI NAP 3.75
18 5OJI ISN 3.75
19 5LJ0 6XX 3.84615
20 3AB1 FAD 4.16667
21 2VBF TPP 4.16667
22 2EUG URA 4.36681
23 4BQS K2Q 4.54545
24 4Z87 GDP 4.58333
25 4Q9N NAI 4.58333
26 4KBY C2E 4.83092
27 4ITU NAI 5
28 4LZB URA 5.04202
29 4YGM URA 5.17241
30 3GGO NAI 5.41667
31 4R4U COA 6.66667
32 4RSL FAD 6.66667
33 4WS6 WBU 7.14286
34 1UI0 URA 7.31707
35 1YQC GLV 7.64706
36 2J4K U5P 7.9646
37 2OI2 DP6 8.21918
38 3BJK CIT 8.49673
39 3QVP FAD 9.58333
40 1UPT GTP 9.94152
41 1EP2 ORO 10.8333
42 3A28 NAD 10.8333
43 1NXJ TLA 13.6612
44 3WXM GTP 14.5833
45 5LU5 M7P 18.7817
46 1GJC 130 30.4348
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