Receptor
PDB id Resolution Class Description Source Keywords
6PPZ 2.4 Å EC: 2.5.1.56 CRYSTAL STRUCTURE OF NEUB, AN N-ACETYLNEURAMINATE SYNTHASE F NEISSERIA MENINGITIDIS, IN COMPLEX WITH MANGANESE, INORGANIP HOSPHATE, AND N-ACETYLMANNOSAMINE (NEUB.MN2+.PI.MANNAC) NEISSERIA MENINGITIDIS SEROGROUP B NEUB SIALIC ACID SYNTHASE SIAC N-ACETYLNEURAMINATE SYNTHAPHOSPHATE N-ACETYLMANNOSAMINE TRANSFERASE BIOSYNTHETIC P
Ref.: NEUNAC OXIME: A SLOW-BINDING AND EFFECTIVELY IRREVE INHIBITOR OF THE SIALIC ACID SYNTHASE NEUB. BIOCHEMISTRY V. 58 4236 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN9 A:401;
 Valid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
MN A:402;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
PO4 A:403;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WQP 1.75 Å EC: 2.5.1.56 CRYSTAL STRUCTURE OF SIALIC ACID SYNTHASE NEUB-INHIBITOR COMPLEX NEISSERIA MENINGITIDIS NEUB INHIBITOR TIM BARREL SIALIC ACID SYNTHASE TRANSFERA
Ref.: THE INHIBITION OF NEISSERIA MENINGITIDIS SIALIC ACI SYNTHASE BY A TETRAHEDRAL INTERMEDIATE ANALOG. BIOCHEMISTRY V. 48 9194 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PPZ - MN9 C8 H15 N O6 CC(=O)N[C@....
2 4IPI - LMR C4 H6 O5 C([C@@H](C....
3 4IPJ - LMR C4 H6 O5 C([C@@H](C....
4 6PPW - MLT C4 H6 O5 C([C@H](C(....
5 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
6 6PPY - OVY C11 H20 N2 O9 CC(=O)N[C@....
7 6PPX - MLT C4 H6 O5 C([C@H](C(....
8 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PPZ - MN9 C8 H15 N O6 CC(=O)N[C@....
2 4IPI - LMR C4 H6 O5 C([C@@H](C....
3 4IPJ - LMR C4 H6 O5 C([C@@H](C....
4 6PPW - MLT C4 H6 O5 C([C@H](C(....
5 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
6 6PPY - OVY C11 H20 N2 O9 CC(=O)N[C@....
7 6PPX - MLT C4 H6 O5 C([C@H](C(....
8 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6PPZ - MN9 C8 H15 N O6 CC(=O)N[C@....
2 4IPI - LMR C4 H6 O5 C([C@@H](C....
3 4IPJ - LMR C4 H6 O5 C([C@@H](C....
4 6PPW - MLT C4 H6 O5 C([C@H](C(....
5 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
6 6PPY - OVY C11 H20 N2 O9 CC(=O)N[C@....
7 6PPX - MLT C4 H6 O5 C([C@H](C(....
8 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
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 : 2WQP; Ligand: WQP; 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: 2wqp.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WQP; Ligand: WQP; 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: 2wqp.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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