Receptor
PDB id Resolution Class Description Source Keywords
3R77 1.9 Å EC: 3.3.2.1 CRYSTAL STRUCTURE OF THE D38A MUTANT OF ISOCHORISMATASE PHZD PSEUDOMONAS FLUORESCENS 2-79 IN COMPLEX WITH 2-AMINO-2- D ESOXYISOCHORISMATE ADIC PSEUDOMONAS FLUORESCENS HYDROLASE ISOCHORISMATASE PHENAZINE BIOSYNTHESIS
Ref.: LIGAND BINDING INDUCES AN AMMONIA CHANNEL IN 2-AMINO-2-DESOXYISOCHORISMATE (ADIC) SYNTHASE PHZE. J.BIOL.CHEM. V. 286 18213 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:208;
A:209;
B:208;
B:209;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
QLI A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
225.198 C10 H11 N O5 C=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R77 1.9 Å EC: 3.3.2.1 CRYSTAL STRUCTURE OF THE D38A MUTANT OF ISOCHORISMATASE PHZD PSEUDOMONAS FLUORESCENS 2-79 IN COMPLEX WITH 2-AMINO-2- D ESOXYISOCHORISMATE ADIC PSEUDOMONAS FLUORESCENS HYDROLASE ISOCHORISMATASE PHENAZINE BIOSYNTHESIS
Ref.: LIGAND BINDING INDUCES AN AMMONIA CHANNEL IN 2-AMINO-2-DESOXYISOCHORISMATE (ADIC) SYNTHASE PHZE. J.BIOL.CHEM. V. 286 18213 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3R77 - QLI C10 H11 N O5 C=C(C(=O)O....
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 1NF8 Kd = 0.015 uM ISC C10 H10 O6 C=C(C(=O)O....
2 3R77 - QLI C10 H11 N O5 C=C(C(=O)O....
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 1NF8 Kd = 0.015 uM ISC C10 H10 O6 C=C(C(=O)O....
2 3R77 - QLI C10 H11 N O5 C=C(C(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 QLI 1 1
2 ISC 0.55102 0.714286
3 HHA 0.425532 0.794118
Similar Ligands (3D)
Ligand no: 1; Ligand: QLI; Similar ligands found: 51
No: Ligand Similarity coefficient
1 DTR 0.9147
2 ISJ 0.9062
3 4OG 0.9001
4 TRP 0.8998
5 9UL 0.8926
6 9W5 0.8861
7 0GA 0.8843
8 4NP 0.8841
9 2O8 0.8840
10 X6P 0.8829
11 96Z 0.8820
12 3AK 0.8818
13 3EB 0.8801
14 9PL 0.8782
15 TR7 0.8781
16 2UZ 0.8760
17 BM3 0.8754
18 QJA 0.8752
19 QUS 0.8741
20 FPL 0.8735
21 FWD 0.8727
22 GAE 0.8725
23 DA3 0.8724
24 S7G 0.8719
25 CWD 0.8712
26 HLP 0.8711
27 HJH 0.8710
28 KYN 0.8693
29 NDG 0.8693
30 A2G 0.8687
31 ENO 0.8686
32 C0W 0.8686
33 2M8 0.8686
34 4NS 0.8684
35 BWD 0.8675
36 SIZ 0.8673
37 NAG 0.8665
38 0QW 0.8657
39 IOS 0.8648
40 531 0.8647
41 IWD 0.8642
42 ZON 0.8641
43 2UD 0.8638
44 4WF 0.8630
45 DXG 0.8627
46 XI7 0.8620
47 LIP 0.8601
48 536 0.8580
49 HS7 0.8571
50 LGT 0.8567
51 DJN 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R77; Ligand: QLI; 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: 3r77.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R77; Ligand: QLI; 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: 3r77.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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