Receptor
PDB id Resolution Class Description Source Keywords
3BQF 2.24 Å EC: 1.8.4.11 STRUCTURE OF THE CENTRAL DOMAIN (MSRA) OF NEISSERIA MENINGIT (COMPLEX WITH A SUBSTRATE) NEISSERIA MENINGITIDIS PILB METHIONINE SULFOXIDE REDUCTASE A COMPLEX WITH A SUBSTELECTRON TRANSPORT MULTIFUNCTIONAL ENZYME OXIDOREDUCTASEACTIVE CENTER TRANSPORT
Ref.: A STRUCTURAL ANALYSIS OF THE CATALYTIC MECHANISM OF METHIONINE SULFOXIDE REDUCTASE A FROM NEISSERIA MEN J.MOL.BIOL. V. 377 268 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SSM A:400;
 Valid;
 none;
 submit data
220.289 C8 H16 N2 O3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BQF 2.24 Å EC: 1.8.4.11 STRUCTURE OF THE CENTRAL DOMAIN (MSRA) OF NEISSERIA MENINGIT (COMPLEX WITH A SUBSTRATE) NEISSERIA MENINGITIDIS PILB METHIONINE SULFOXIDE REDUCTASE A COMPLEX WITH A SUBSTELECTRON TRANSPORT MULTIFUNCTIONAL ENZYME OXIDOREDUCTASEACTIVE CENTER TRANSPORT
Ref.: A STRUCTURAL ANALYSIS OF THE CATALYTIC MECHANISM OF METHIONINE SULFOXIDE REDUCTASE A FROM NEISSERIA MEN J.MOL.BIOL. V. 377 268 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BQF - SSM 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 4 families.
1 3BQF - SSM 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 3 families.
1 3BQF - SSM C8 H16 N2 O3 S CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SSM; 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: SSM; Similar ligands found: 46
No: Ligand Similarity coefficient
1 NLG 0.9282
2 NLQ 0.9089
3 6Q3 0.9079
4 HCA 0.8996
5 AX3 0.8980
6 G88 0.8957
7 AME 0.8949
8 AOR 0.8893
9 9F8 0.8824
10 D6G 0.8816
11 2LT 0.8789
12 FER 0.8773
13 HPT 0.8773
14 B4O 0.8739
15 BZE 0.8733
16 LJ3 0.8728
17 9BF 0.8722
18 M1Z 0.8721
19 MUR 0.8713
20 O2Y 0.8713
21 EV0 0.8701
22 NIG 0.8688
23 BQ5 0.8671
24 DMA 0.8671
25 P80 0.8656
26 IOP 0.8653
27 G6P 0.8646
28 AKD 0.8643
29 M3E 0.8642
30 6HP 0.8634
31 OKM 0.8629
32 HL4 0.8624
33 N7I 0.8623
34 DI6 0.8615
35 HSX 0.8606
36 AJD 0.8601
37 DHC 0.8592
38 CIY 0.8591
39 TRP 0.8584
40 F5C 0.8574
41 LSQ 0.8571
42 NAG 0.8569
43 55D 0.8550
44 LTN 0.8543
45 B2J 0.8530
46 EKN 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BQF; Ligand: SSM; 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: 3bqf.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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