Receptor
PDB id Resolution Class Description Source Keywords
2NLQ 1.8 Å NON-ENZYME: OTHER HUMAN BETA-DEFENSIN-1 (MUTANT LYS31ALA) HOMO SAPIENS ANTIMICROBIAL CHEMOTACTIC DEFENSIN MUTANT ANTIMICROBIAL
Ref.: STUDIES OF THE BIOLOGICAL PROPERTIES OF HUMAN BETA-1. J.BIOL.CHEM. V. 282 1819 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY D:401;
Valid;
none;
submit data
75.067 C2 H5 N O2 C(C(=...
GOL D:501;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:301;
B:302;
C:303;
C:304;
D:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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
2NLQ 1.8 Å NON-ENZYME: OTHER HUMAN BETA-DEFENSIN-1 (MUTANT LYS31ALA) HOMO SAPIENS ANTIMICROBIAL CHEMOTACTIC DEFENSIN MUTANT ANTIMICROBIAL
Ref.: STUDIES OF THE BIOLOGICAL PROPERTIES OF HUMAN BETA-1. J.BIOL.CHEM. V. 282 1819 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2NLQ - GLY C2 H5 N O2 C(C(=O)O)N
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2NLQ - GLY C2 H5 N O2 C(C(=O)O)N
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2NLQ - GLY C2 H5 N O2 C(C(=O)O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY 1 1
2 BAL 0.5625 0.708333
3 ABU 0.473684 0.708333
4 MCR 0.466667 0.65
5 2RA 0.421053 0.692308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2nlq.bio4) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 2nlq.bio5) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CUL FAD 0.005299 0.43664 None
2 2Q2Y ADP 0.01566 0.42083 None
3 1OE0 TTP 0.01494 0.40467 None
4 4BQS K2Q 0.03778 0.40327 None
5 4BQS ADP 0.03778 0.40327 None
6 2WK9 PLG 0.02228 0.40263 None
7 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.02423 0.40115 None
8 3W8X FAD 0.0254 0.40052 None
9 5C5H 4YB 0.03147 0.40405 5.55556
10 2WSB NAD 0.01619 0.42684 8.33333
11 5TSH ANP 0.01091 0.40802 8.33333
12 1SQA UI1 0.01616 0.41081 11.1111
13 5GXU FMN 0.002774 0.43289 13.8889
14 1CLU DBG 0.01154 0.41584 22.2222
15 2IXE ATP 0.02035 0.40561 25
16 2BO4 FLC 0.01684 0.40217 25
17 4C3Y ANB 0.01979 0.40688 27.7778
18 4MO2 FAD 0.009949 0.42412 33.3333
19 4MO2 FDA 0.01031 0.41855 33.3333
Pocket No.: 3; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2nlq.bio10) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2nlq.bio7) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2nlq.bio8) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2nlq.bio9) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: 4
This union binding pocket(no: 7) in the query (biounit: 2nlq.bio11) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H0A D30 0.0241 0.42414 None
2 4RPL FAD 0.04563 0.40114 None
3 4YRY NAD 0.009851 0.42798 11.1111
4 4YRY FAD 0.007399 0.42798 11.1111
Pocket No.: 8; Query (leader) PDB : 2NLQ; Ligand: GLY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2nlq.bio6) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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