Receptor
PDB id Resolution Class Description Source Keywords
3HCH 2.1 Å EC: 1.8.4.12 STRUCTURE OF THE C-TERMINAL DOMAIN (MSRB) OF NEISSERIA MENIN PILB (COMPLEX WITH SUBSTRATE) NEISSERIA MENINGITIDIS SEROGROUP A PILB METHIONINE SULFOXIDE REDUCTASE B COMPLEX WITH SUBSTRADISULFIDE BOND ELECTRON TRANSPORT MULTIFUNCTIONAL ENZYMEOXIDOREDUCTASE REDOX-ACTIVE CENTER TRANSPORT
Ref.: METHIONINE SULFOXIDE REDUCTASE B DISPLAYS A HIGH LE FLEXIBILITY. J.MOL.BIOL. V. 394 83 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1003;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
P6G A:1005;
B:1004;
B:1007;
B:1008;
B:1009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
RSM A:1000;
A:1001;
B:1000;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
220.289 C8 H16 N2 O3 S CC(=O...
TRS B:1002;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HCH 2.1 Å EC: 1.8.4.12 STRUCTURE OF THE C-TERMINAL DOMAIN (MSRB) OF NEISSERIA MENIN PILB (COMPLEX WITH SUBSTRATE) NEISSERIA MENINGITIDIS SEROGROUP A PILB METHIONINE SULFOXIDE REDUCTASE B COMPLEX WITH SUBSTRADISULFIDE BOND ELECTRON TRANSPORT MULTIFUNCTIONAL ENZYMEOXIDOREDUCTASE REDOX-ACTIVE CENTER TRANSPORT
Ref.: METHIONINE SULFOXIDE REDUCTASE B DISPLAYS A HIGH LE FLEXIBILITY. J.MOL.BIOL. V. 394 83 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HCH - RSM C8 H16 N2 O3 S 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 1 families.
1 3HCH - RSM C8 H16 N2 O3 S 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 1 families.
1 3HCH - RSM C8 H16 N2 O3 S CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RSM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RSM 1 1
2 SSM 1 1
3 8WS 0.458333 0.659574
Similar Ligands (3D)
Ligand no: 1; Ligand: RSM; Similar ligands found: 25
No: Ligand Similarity coefficient
1 NLG 0.9285
2 AOR 0.9211
3 NLQ 0.9206
4 AME 0.9177
5 HCA 0.9081
6 HCT 0.9045
7 NIG 0.9028
8 G88 0.9012
9 GLY MET 0.8977
10 FLC 0.8905
11 PCV 0.8893
12 HHT 0.8836
13 ALA GLN 0.8824
14 AN0 0.8795
15 P4B 0.8790
16 CIT 0.8776
17 AQK 0.8771
18 7QD 0.8760
19 NCD 0.8757
20 GLY LEU 0.8726
21 G01 0.8693
22 O2Y 0.8681
23 PRZ 0.8674
24 AJD 0.8660
25 DG2 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HCH; Ligand: RSM; 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: 3hch.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HCH; Ligand: RSM; 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: 3hch.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HCH; Ligand: RSM; 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: 3hch.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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