Receptor
PDB id Resolution Class Description Source Keywords
5CLO 2.3 Å EC: 5.3.2.6 CRYSTAL STRUCTURE OF A 4-OXALOCROTONATE TAUTOMERASE MUTANT I WITH NITROSTYRENE AT 2.3 ANGSTROM PSEUDOMONAS PUTIDA 4-OXALOCROTONATE TAUTOMERASE BETA-ALPHA-BETA STRUCTURAL MOTTAUTOMERASE SUPERFAMILY ISOMERASE
Ref.: USING MUTABILITY LANDSCAPES OF A PROMISCUOUS TAUTOM GUIDE THE ENGINEERING OF ENANTIOSELECTIVE MICHAELAS NAT COMMUN V. 7 10911 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NS8 M:101;
Valid;
Atoms found MORE than expected: % Diff = 2;
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149.147 C8 H7 N O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CLO 2.3 Å EC: 5.3.2.6 CRYSTAL STRUCTURE OF A 4-OXALOCROTONATE TAUTOMERASE MUTANT I WITH NITROSTYRENE AT 2.3 ANGSTROM PSEUDOMONAS PUTIDA 4-OXALOCROTONATE TAUTOMERASE BETA-ALPHA-BETA STRUCTURAL MOTTAUTOMERASE SUPERFAMILY ISOMERASE
Ref.: USING MUTABILITY LANDSCAPES OF A PROMISCUOUS TAUTOM GUIDE THE ENGINEERING OF ENANTIOSELECTIVE MICHAELAS NAT COMMUN V. 7 10911 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CLO - NS8 C8 H7 N O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CLO - NS8 C8 H7 N O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CLO - NS8 C8 H7 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NS8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NS8 1 1
2 P81 0.527778 0.766667
3 P80 0.452381 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CLO; Ligand: NS8; Similar sites found: 80
This union binding pocket(no: 1) in the query (biounit: 5clo.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MFI FHC 0.000001281 0.5925 None
2 3QXV MTX 0.0004268 0.49088 None
3 1KGI T4A 0.001174 0.4757 None
4 2WPF FAD 0.01883 0.4563 None
5 1UP7 NAD 0.004879 0.45176 None
6 1E6E FAD 0.01019 0.44357 None
7 4OYA 1VE 0.02643 0.43897 None
8 3SAO DBH 0.0004596 0.43727 None
9 5ETJ IM5 0.0137 0.43533 None
10 3HGM ATP 0.009019 0.42828 None
11 1GYY FHC 0.002772 0.41962 None
12 5E9W SAH 0.01163 0.41635 None
13 5ULJ 0WD 0.017 0.41469 None
14 1P1C SAH 0.02115 0.41387 None
15 1I7A PHE 0.005168 0.40864 None
16 3H8V ATP 0.01942 0.4071 None
17 1QFY NAP 0.04944 0.40641 None
18 1QFY FAD 0.04944 0.40641 None
19 1KUV CA5 0.03956 0.40619 None
20 5F7R GLC GLC 0.02266 0.40534 None
21 2E5A LAQ 0.03418 0.40422 None
22 2FB3 GTP 0.04433 0.40413 None
23 2FB3 5AD 0.0204 0.40413 None
24 2FB3 MET 0.01859 0.40413 None
25 5DWQ SFG 0.0324 0.40326 None
26 2WD7 NAP 0.0424 0.40296 None
27 1I82 BGC BGC 0.01143 0.40273 None
28 5DX0 SFG 0.03521 0.40196 None
29 5JDI NAP 0.04438 0.40191 None
30 4J25 OGA 0.007459 0.40134 None
31 3GD9 GLC BGC BGC BGC 0.01963 0.40082 None
32 2FAV APR 0.04 0.40065 None
33 2D7C GTP 0.03209 0.40055 None
34 1OIX GDP 0.03174 0.40033 None
35 3UBM COA 0.007575 0.4332 1.53509
36 5DCH 1YO 0.006462 0.40434 3.38983
37 4L3L 5FI 0.03464 0.40158 3.38983
38 4DVR 0LY 0.01835 0.40084 3.38983
39 4WCX MET 0.001613 0.4324 5.08475
40 2IVF MGD 0.02362 0.42335 5.08475
41 2ZFU SAH 0.02282 0.40918 5.08475
42 3LTW HLZ 0.008762 0.40881 5.08475
43 5HCF BGC 0.01912 0.40603 5.08475
44 1W96 S1A 0.01725 0.4057 5.08475
45 4O1P ANP 0.02562 0.40043 5.08475
46 4XIZ LPP 0.02064 0.42317 6.77966
47 2H29 DND 0.024 0.41912 6.77966
48 4I53 1C1 0.003015 0.45209 8.47458
49 4I54 1C1 0.006494 0.44692 8.47458
50 5L2R MLA 0.002712 0.42465 8.47458
51 3IWJ NAD 0.01965 0.40542 8.47458
52 1C5C TK4 0.01174 0.40212 8.47458
53 1VMK GUN 0.001857 0.44026 10.1695
54 3QPB URA 0.001822 0.43184 10.1695
55 5J8O 6GZ 0.00736 0.4262 10.1695
56 2F5Z FAD 0.02667 0.42405 10.1695
57 1NZY BCA 0.02638 0.41394 10.1695
58 3TKY SAH 0.01806 0.41377 10.1695
59 1LSH PLD 0.03226 0.40876 10.1695
60 3GUZ PAF 0.008109 0.40669 10.1695
61 2B4G FMN 0.03758 0.4036 10.1695
62 5F7J ADE 0.001209 0.43707 11.8644
63 2RCU BUJ 0.0232 0.43696 11.8644
64 1OFL NGK GCD 0.003482 0.43127 11.8644
65 2V3V MGD 0.04448 0.42726 11.8644
66 5HV0 AKG 0.006703 0.42481 11.8644
67 5COU ATP 0.01151 0.41552 11.8644
68 4B0T ADP 0.02127 0.41424 11.8644
69 1V3S ATP 0.001308 0.46921 13.5593
70 5DNK SAH 0.003849 0.43898 13.5593
71 3RF4 FUN 0.0001242 0.47038 15.2542
72 5TH5 MET 0.000596 0.44056 15.2542
73 4DSU BZI 0.008511 0.40699 15.2542
74 3AI3 SOE 0.004711 0.40196 15.2542
75 3X0D SAH 0.02289 0.40471 18.6441
76 5XDT ZI7 0.01019 0.43008 22.0339
77 5XDT MB3 0.03468 0.40684 22.0339
78 4J1Q NDP 0.01668 0.42527 27.1186
79 5IFK HPA 0.003424 0.42612 30.5085
80 5EYP LOC 0.01447 0.41759 32.2034
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