Receptor
PDB id Resolution Class Description Source Keywords
4GBD 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PSEUDOMONAS AE PAO1 WITH BOUND ZN AND METHYLTHIO-COFORMYCIN PSEUDOMONAS AERUGINOSA DEAMINASE METHYLTIHOADENOSINE LYASE
Ref.: METHYLTHIOADENOSINE DEAMINASE IN AN ALTERNATIVE QUO SENSING PATHWAY IN PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 51 9094 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:504;
A:504;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ZN A:503;
B:502;
B:503;
A:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
MCF B:501;
A:501;
Valid;
Valid;
none;
none;
Ki = 0.0048 nM
314.361 C12 H18 N4 O4 S CSC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GBD 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PSEUDOMONAS AE PAO1 WITH BOUND ZN AND METHYLTHIO-COFORMYCIN PSEUDOMONAS AERUGINOSA DEAMINASE METHYLTIHOADENOSINE LYASE
Ref.: METHYLTHIOADENOSINE DEAMINASE IN AN ALTERNATIVE QUO SENSING PATHWAY IN PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 51 9094 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
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 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
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 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MCF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MCF 1 1
2 CFE 0.8 0.897059
3 DCF 0.512821 0.859155
4 MTA 0.432099 0.842857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GBD; Ligand: MCF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4gbd.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GBD; Ligand: MCF; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 4gbd.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3W54 RNB 0.01234 0.40321 1.82371
2 3NJ4 AFX 0.0482 0.41521 1.83908
3 3WCA FPS 0.009436 0.4024 2.46575
4 3LGG CFE 0.00005081 0.45299 3.05677
5 1M2Z DEX 0.006732 0.40124 3.11284
6 3LN0 52B 0.01221 0.41652 3.27511
7 4OKZ 3E9 0.0006256 0.44311 3.28767
8 5A8E XTK 0.006954 0.40084 3.49206
9 3WYJ H78 0.02087 0.4139 3.55731
10 5IKH 6BW 0.004215 0.42151 4.36681
11 4ZOM 4Q3 0.008479 0.41378 4.44444
12 5LGA 6VH 0.008706 0.41001 4.58515
13 3V66 D3A 0.003073 0.43564 4.70588
14 2ADA HPR 0.00002214 0.48289 5.11364
15 3K3K A8S 0.003206 0.41497 5.6872
16 4DS8 A8S 0.007276 0.41391 5.8309
17 3EWC MCF 0.000000202 0.59477 7.00809
18 1O5R FR9 0.000308 0.4698 7.02247
19 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.007029 0.42292 7.61905
20 4XCP PLM 0.01795 0.40983 7.64706
21 1LN1 DLP 0.009338 0.40635 8.8785
22 4F4S EFO 0.02401 0.4048 9.21053
23 1SR7 MOF 0.01159 0.40103 9.26641
24 5U98 1KX 0.02557 0.40653 9.38628
25 3E3U NVC 0.01051 0.40645 9.64467
26 5L2J 6UL 0.01724 0.41787 10.262
27 5L2J 70E 0.01828 0.41787 10.262
28 1YOK P6L 0.01285 0.4036 11.7188
29 3TL1 JRO 0.01167 0.42102 12.5786
30 1FWE HAE 0.009161 0.4139 13.2075
31 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.01863 0.40221 16
32 2DYR PGV 0.008011 0.41382 16.0714
33 2DYS PGV 0.008399 0.4107 16.0714
34 3RUG DB6 0.01653 0.40803 16.1616
35 4RZB NFQ 0.000001502 0.49043 21.6336
36 4AQL TXC 0.0000006944 0.54019 45.4148
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