Receptor
PDB id Resolution Class Description Source Keywords
6b1b 1.94 Å EC: 1.14.14.9 STRUCTURE OF 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE (HPAB), COMPONENT FROM ESCHERICHIA COLI MUTANT XS6 (APO ENZYME) ESCHERICHIA COLI (STRAIN B / BL21-DE3)ORGANISM_TAXID: 469008 PROTEIN ENGINEERING: 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASEOXYGENASE COMPONENT OXIDOREDUCTASE ACTIVE SITE LOOP MUTANTOXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYTIC VERSATILITY OF T FLAVIN-DEPENDENT HYDROXYLASE (HPAB) FROM ESCHERICHI SCI REP V. 9 7087 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TMO B:2001;
B:2003;
B:2002;
A:603;
A:604;
A:602;
B:2004;
A:601;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
75.11 C3 H9 N O C[N+]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QYI 1.8 Å EC: 1.14.14.9 STRUCTURE OF HPAB FROM E.COLI IN COMPLEX WITH FAD ESCHERICHIA COLI OXIDOREDUCTASE MONOOXYGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF 4-HYDROXYPHENYLACETATE 3-HYDROXYLASE FROM ESCHERICH CHEMBIOCHEM V. 21 163 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6B1B - TMO C3 H9 N O C[N+](C)(C....
2 6QYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6B1B - TMO C3 H9 N O C[N+](C)(C....
2 6QYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6B1B - TMO C3 H9 N O C[N+](C)(C....
2 6QYI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TMO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TMO 1 1
2 TMA 0.428571 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: TMO; Similar ligands found: 69
No: Ligand Similarity coefficient
1 TBU 1.0000
2 2HP 1.0000
3 GB 1.0000
4 FUS 1.0000
5 PO4 1.0000
6 FPO 1.0000
7 BF4 1.0000
8 03S 1.0000
9 2PA 0.9970
10 ART 0.9827
11 PEJ 0.9815
12 WO6 0.9784
13 9XN 0.9700
14 ETF 0.9596
15 LAC 0.9521
16 CNH 0.9488
17 TAN 0.9478
18 TB0 0.9449
19 HSW 0.9444
20 VSO 0.9387
21 2PO 0.9327
22 2A3 0.9321
23 IPA 0.9285
24 BEF 0.9246
25 ACM 0.9239
26 ACT 0.9195
27 FAH 0.9187
28 8FH 0.9182
29 78T 0.9180
30 GOA 0.9179
31 GXV 0.9173
32 GOL 0.9173
33 1BP 0.9158
34 MMQ 0.9157
35 F50 0.9150
36 PPI 0.9131
37 SEY 0.9103
38 NIE 0.9066
39 PYR 0.9056
40 6SP 0.9048
41 TRI 0.9047
42 HUH 0.9044
43 PZO 0.9027
44 IMD 0.9012
45 ALA 0.9004
46 GLY 0.8985
47 HVB 0.8969
48 3ZS 0.8967
49 AKR 0.8958
50 AF3 0.8940
51 GLV 0.8939
52 HAE 0.8895
53 2OP 0.8885
54 ALQ 0.8848
55 NHY 0.8842
56 F3V 0.8837
57 R3W 0.8835
58 AGU 0.8819
59 HBR 0.8805
60 HBS 0.8798
61 DAL 0.8791
62 OXM 0.8790
63 MGX 0.8781
64 2A1 0.8769
65 TSZ 0.8753
66 HLT 0.8734
67 TAY 0.8692
68 OXL 0.8677
69 ETM 0.8595
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QYI; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6qyi.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6QYI; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6qyi.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6QYI; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6qyi.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6QYI; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6qyi.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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