Receptor
PDB id Resolution Class Description Source Keywords
5U83 1.61 Å EC: 4.99.1.2 CRYSTAL STRUCTURE OF A MERB-TRIMETHYTIN COMPLEX. ESCHERICHIA COLI BACTERIAL PROTEINS CYSTEINE ESCHERICHIA COLI LYASES MERCTRIMETHYLTIN LYASE METAL BINDING PROTEIN
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF ORGA ORGANOLEAD COMPOUNDS BINDING TO THE ORGANOMERCURIAL MERB PROVIDE NEW INSIGHTS INTO ITS MECHANISM OF CAR BOND CLEAVAGE. J. AM. CHEM. SOC. V. 139 910 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR B:301;
Invalid;
none;
submit data
79.904 Br [Br-]
ZN8 A:301;
B:302;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.2;
Atoms found LESS than expected: % Diff = 0.2;
submit data
199.267 C3 H9 Cl Sn C[Sn]...
ACT B:303;
A:302;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U83 1.61 Å EC: 4.99.1.2 CRYSTAL STRUCTURE OF A MERB-TRIMETHYTIN COMPLEX. ESCHERICHIA COLI BACTERIAL PROTEINS CYSTEINE ESCHERICHIA COLI LYASES MERCTRIMETHYLTIN LYASE METAL BINDING PROTEIN
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF ORGA ORGANOLEAD COMPOUNDS BINDING TO THE ORGANOMERCURIAL MERB PROVIDE NEW INSIGHTS INTO ITS MECHANISM OF CAR BOND CLEAVAGE. J. AM. CHEM. SOC. V. 139 910 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U88 - ZN9 C3 H9 Br Pb C[Pb](C)(C....
2 5U83 - ZN8 C3 H9 Cl Sn C[Sn](C)(C....
3 5U82 - ZN0 C6 H15 Cl Sn CC[Sn](CC)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U88 - ZN9 C3 H9 Br Pb C[Pb](C)(C....
2 5U83 - ZN8 C3 H9 Cl Sn C[Sn](C)(C....
3 5U82 - ZN0 C6 H15 Cl Sn CC[Sn](CC)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U88 - ZN9 C3 H9 Br Pb C[Pb](C)(C....
2 5U83 - ZN8 C3 H9 Cl Sn C[Sn](C)(C....
3 5U82 - ZN0 C6 H15 Cl Sn CC[Sn](CC)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZN8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZN8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U83; Ligand: ZN8; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 5u83.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KQW RTL 0.02339 0.40022 None
2 5HGZ ACO 0.02398 0.40937 0.943396
3 1M13 HYF 0.04311 0.40327 1.41509
4 5HIP 61O 0.01426 0.41652 1.88679
5 5XVK SAH 0.01848 0.41384 1.88679
6 2O3Z AI7 0.04594 0.40286 1.88679
7 4C9G CXT 0.01278 0.41358 2.35849
8 3MAX LLX 0.03562 0.4003 2.35849
9 3ALT MLB 0.002288 0.44131 2.54777
10 2CHG ANP 0.02039 0.40508 2.83019
11 1QPR PHT 0.01435 0.40079 2.83019
12 2A14 SAH 0.002773 0.45492 3.30189
13 4M52 FAD 0.03036 0.42228 3.30189
14 2H7C COA 0.04644 0.42128 3.30189
15 1F0X FAD 0.036 0.41464 3.77358
16 3FWN ATR 0.03181 0.41368 3.77358
17 3FWN 6PG 0.01636 0.41174 3.77358
18 2C6Q IMP 0.02915 0.4049 3.77358
19 5V3Y 5V8 0.01368 0.40351 3.77358
20 1NJF AGS 0.02612 0.40127 3.77358
21 2FT0 ACO 0.01792 0.40418 3.82979
22 4PSB GA3 0.02738 0.41617 3.87097
23 5X1M DHB 0.02492 0.41498 4.24528
24 1EE0 CAA 0.0329 0.40481 4.24528
25 1KOJ PAN 0.02651 0.40094 4.24528
26 1P0H COA 0.02106 0.44355 4.71698
27 1P0H ACO 0.02159 0.44355 4.71698
28 3VSS FRU 0.006382 0.40599 4.71698
29 5W4W 9WG 0.03878 0.40464 4.71698
30 3K9U ACO 0.02258 0.43789 5.03145
31 2PO3 T4K 0.03301 0.4128 5.18868
32 2JFZ 003 0.03812 0.42685 5.66038
33 2BIF BOG 0.01866 0.41048 5.66038
34 1S7N COA 0.02734 0.40024 6.04396
35 3CH6 311 0.03694 0.42435 6.13208
36 3CH6 NAP 0.03694 0.42435 6.13208
37 1MGP PLM 0.01503 0.42147 6.13208
38 1VPV PLM 0.0168 0.4203 6.13208
39 1GCK ASP PLP 0.01161 0.4157 6.13208
40 2CNT COA 0.005109 0.44289 6.25
41 4QWT ACD 0.02339 0.41134 6.60377
42 5U3B 7TD 0.03437 0.40628 6.60377
43 1WUW TSU 0.00627 0.42343 6.66667
44 2Q4V ACO 0.022 0.41274 7.05882
45 5TPR NAD 0.03383 0.40898 7.07547
46 4B52 RDF 0.01663 0.40582 7.54717
47 5IR4 ZPE 0.02888 0.42263 8.01887
48 1T0S BML 0.007759 0.41635 8.01887
49 3QWB NDP 0.03215 0.41018 8.01887
50 4RI1 ACO 0.0257 0.40164 8.60215
51 4KVX ACO 0.003593 0.45403 8.97436
52 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.03516 0.40808 9.09091
53 4BNU 9KQ 0.006803 0.43479 9.43396
54 3E7O 35F 0.04294 0.40224 9.43396
55 3BQD DAY 0.02181 0.40697 9.90566
56 2X5W K2B 0.02887 0.4065 9.90566
57 5LJ0 6XX 0.0164 0.41804 10.7692
58 2WOE AR6 0.01763 0.41175 13.6792
59 4NG2 OHN 0.02917 0.40489 15.9292
60 5IF4 6AK 0.02983 0.41723 16.3522
61 3ZCN ATP 0.02576 0.40158 17.4528
62 4G6I RS3 0.04174 0.40514 19.0476
63 4KOT CE3 0.02387 0.42351 19.1358
64 3G5S FAD 0.04063 0.4108 22.6415
Pocket No.: 2; Query (leader) PDB : 5U83; Ligand: ZN8; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 5u83.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AHW CMP 0.01987 0.4019 2.04082
2 5FLJ QUE 0.02451 0.40591 2.15054
3 5A8E XTK 0.02636 0.40576 2.35849
4 2A92 NAI 0.04501 0.40335 2.83019
5 5C9J STE 0.02583 0.40152 3.30189
6 3R96 AMP 0.04751 0.40609 3.7234
7 3R96 ACO 0.04751 0.40609 3.7234
8 2C6Q NDP 0.01616 0.43836 3.77358
9 2HI4 BHF 0.01101 0.41687 3.77358
10 1NJF ADP 0.01673 0.40948 3.77358
11 1S7G APR 0.03827 0.40825 3.77358
12 5F7J ADE 0.01347 0.40022 4.24528
13 2VHW NAI 0.01285 0.4372 4.71698
14 1PN0 FAD 0.04687 0.41561 4.71698
15 1VGV UD1 0.03066 0.40771 5.18868
16 2JFZ DGL 0.03528 0.42879 5.66038
17 2R40 EPH 0.03477 0.40479 6.60377
18 4Y2H SAH 0.02234 0.427 7.07547
19 5MZY 8EZ 0.02589 0.41163 13.6792
20 4GA6 AMP 0.01459 0.41065 15.566
21 4ZUR 7XA 0.02763 0.40164 16.9811
22 3V49 PK0 0.02441 0.40896 18.8679
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