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 1256 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 1068 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 922 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: 29
This union binding pocket(no: 1) in the query (biounit: 5h9i.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3D3W NAP 0.04999 0.40183 0.833333
2 5IXJ THR 0.01927 0.41929 2.08333
3 3NYQ MCA 0.03439 0.41322 2.5
4 3NYQ AMP 0.0359 0.41322 2.5
5 3EFS BTN 0.00556 0.43475 2.57511
6 1VJY 460 0.03176 0.41284 2.91667
7 1LK7 DER 0.005191 0.43026 3.05677
8 3FCI 3FI 0.000005396 0.58241 3.13901
9 1UDH URA 0.00002711 0.5299 3.33333
10 5EFQ ADP 0.02093 0.40751 3.33333
11 1RC0 KT5 0.04781 0.40169 3.34928
12 5LJ0 6XX 0.03203 0.40498 3.84615
13 2EUG URA 0.00002841 0.52035 4.36681
14 4BQS K2Q 0.01598 0.40169 4.54545
15 4ZAC 4LU 0.03328 0.4087 4.58333
16 4LZB URA 0.0000000005795 0.68875 5.04202
17 4YGM URA 0.000000001688 0.63217 5.17241
18 4R4U COA 0.005223 0.44352 6.66667
19 4RSL FAD 0.03603 0.41086 6.66667
20 4WS6 WBU 0.000001823 0.58816 7.14286
21 1UI0 URA 0.0000001983 0.58222 7.31707
22 1YQC GLV 0.001076 0.40608 7.64706
23 2J4K U5P 0.01335 0.43961 7.9646
24 4ZBY URA 0.0000001064 0.59363 8.76289
25 3QVP FAD 0.02257 0.43157 9.58333
26 1UPT GTP 0.02361 0.40845 9.94152
27 2XBL M7P 0.005047 0.43258 11.6162
28 3WXM GTP 0.02588 0.40697 14.5833
29 1GJC 130 0.04501 0.40109 30.4348
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