Receptor
PDB id Resolution Class Description Source Keywords
3IR1 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIPOPROTEIN GNA1946 FROM NEISSERIA MENI NEISSERIA MENINGITIDIS GNA1946 D-METHIONINE CULTURED LIPOPROTEIN PROTEIN BINDING
Ref.: CRYSTAL STRUCTURE OF LIPOPROTEIN GNA1946 FROM NEISS MENINGITIDIS J.STRUCT.BIOL. V. 168 437 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET A:600;
B:500;
C:400;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
SO4 A:15;
A:16;
B:18;
B:19;
B:3;
C:13;
C:2;
C:20;
C:22;
C:5;
D:11;
D:12;
D:21;
E:17;
E:4;
E:6;
E:7;
F:1;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IR1 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LIPOPROTEIN GNA1946 FROM NEISSERIA MENI NEISSERIA MENINGITIDIS GNA1946 D-METHIONINE CULTURED LIPOPROTEIN PROTEIN BINDING
Ref.: CRYSTAL STRUCTURE OF LIPOPROTEIN GNA1946 FROM NEISS MENINGITIDIS J.STRUCT.BIOL. V. 168 437 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3IR1 - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3GXA - MET C5 H11 N O2 S CSCC[C@@H]....
2 3IR1 - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1XS5 - MET C5 H11 N O2 S CSCC[C@@H]....
2 3IR1 - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MET 1 1
2 MED 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 NVA 0.5 0.758621
7 MF3 0.5 0.647059
8 DAB 0.466667 0.636364
9 HSE 0.466667 0.617647
10 SME 0.457143 0.717949
11 MHO 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 GGL 0.424242 0.625
22 GLU 0.424242 0.625
23 DGL 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 AME 0.410256 0.771429
27 FME 0.410256 0.84375
28 LEU 0.40625 0.666667
29 CYS 0.4 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IR1; Ligand: MET; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 3ir1.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BUY F37 0.03749 0.40036 1.66667
2 5TG5 JW8 0.00504 0.40582 2.04082
3 3B6R CRN 0.001956 0.45613 2.44898
4 1U8V FAD 0.008166 0.43974 2.44898
5 3H7U NAP 0.02898 0.40621 3.26531
6 3KRB NAP 0.03382 0.40271 4.4898
7 3CV2 OXL 0.01103 0.40435 5.71429
8 5LE1 6UW 0.01448 0.40445 6.12245
9 1WVC CTP 0.01274 0.41925 6.53061
10 1S7G APR 0.03742 0.40489 8.57143
11 3KO8 NAD 0.04049 0.402 12.6531
Pocket No.: 2; Query (leader) PDB : 3IR1; Ligand: MET; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3ir1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A4V NAD 0.04816 0.40203 4.4898
2 3S1S SAH 0.02468 0.40312 4.89796
3 2IV2 2MD 0.03617 0.4035 5.71429
Pocket No.: 3; Query (leader) PDB : 3IR1; Ligand: MET; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 3ir1.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 GAL NAG 0.01044 0.40956 6.12245
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