Receptor
PDB id Resolution Class Description Source Keywords
4BWL 2 Å EC: 4.1.3.3 STRUCTURE OF THE Y137A MUTANT OF E. COLI N-ACETYLNEURAMINIC LYASE IN COMPLEX WITH PYRUVATE, N-ACETYL-D-MANNOSAMINE AND N -ACETYLNEURAMINIC ACID ESCHERICHIA COLI LYASE DIRECTED EVOLUTION SUBSTRATE SPECIFICITY PROTEIN EN
Ref.: THE REACTION MECHANISM OF N-ACETYLNEURAMINIC ACID L REVEALED BY A COMBINATION OF CRYSTALLOGRAPHY, QM/MM SIMULATION AND MUTAGENESIS. ACS CHEM.BIOL. V. 9 1025 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SI3 A:1165;
B:1165;
D:1165;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
309.27 C11 H19 N O9 CC(=O...
MN9 C:1297;
 Valid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
1PE C:1298;
B:1297;
 Invalid;
Invalid;
 none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BWL 2 Å EC: 4.1.3.3 STRUCTURE OF THE Y137A MUTANT OF E. COLI N-ACETYLNEURAMINIC LYASE IN COMPLEX WITH PYRUVATE, N-ACETYL-D-MANNOSAMINE AND N -ACETYLNEURAMINIC ACID ESCHERICHIA COLI LYASE DIRECTED EVOLUTION SUBSTRATE SPECIFICITY PROTEIN EN
Ref.: THE REACTION MECHANISM OF N-ACETYLNEURAMINIC ACID L REVEALED BY A COMBINATION OF CRYSTALLOGRAPHY, QM/MM SIMULATION AND MUTAGENESIS. ACS CHEM.BIOL. V. 9 1025 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MN9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 MN9 1 1
2 LRY 0.608696 0.727273
3 RFW 0.5625 0.744186
4 SI3 0.431373 0.970588
5 HMN 0.403846 0.941176
6 RCJ 0.403846 0.941176
7 GLO 0.4 0.636364
8 DNO 0.4 0.636364
9 3BU 0.4 0.636364
10 AOS 0.4 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: MN9; Similar ligands found: 39
No: Ligand Similarity coefficient
1 MMN 0.9734
2 ZZI 0.9050
3 9KH 0.9024
4 SOR 0.9003
5 NLG 0.8914
6 YTX 0.8857
7 7QD 0.8795
8 GLY PHE 0.8792
9 ACE PHE 0.8785
10 FUD 0.8781
11 Q9Y 0.8730
12 GGG 0.8728
13 4A5 0.8716
14 PRO LEU 0.8682
15 ISA 0.8666
16 XQI 0.8663
17 ENO 0.8660
18 INF 0.8650
19 C4L 0.8648
20 OSB 0.8639
21 AEH 0.8635
22 M72 0.8634
23 NLQ 0.8633
24 FWB 0.8620
25 1Z8 0.8618
26 KDO 0.8610
27 9C2 0.8609
28 TRF 0.8606
29 AME 0.8601
30 2ED 0.8594
31 3CR 0.8593
32 SLC 0.8586
33 LG6 0.8583
34 GTC 0.8572
35 5SP 0.8548
36 TYR 0.8543
37 5V6 0.8541
38 FA6 0.8539
39 3R9 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BWL; Ligand: MN9; 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: 4bwl.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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