Receptor
PDB id Resolution Class Description Source Keywords
3EYY 2.4 Å NON-ENZYME: OTHER STRUCTURAL BASIS FOR THE SPECIALIZATION OF NUR, A NICKEL- SPECIFIC FUR HOMOLOGUE, IN METAL SENSING AND DNA R ECOGNITION STREPTOMYCES COELICOLOR NUR NICKEL-UPTAKE REGULATOR D-DOMAIN DIMERIZATION DOMAINDB-DOMAIN DNA-BINDING DOMAIN TRANSPORT
Ref.: STRUCTURAL BASIS FOR THE SPECIALIZATION OF NUR, A NICKEL-SPECIFIC FUR HOMOLOG, IN METAL SENSING AND DNA RECOGNITION NUCLEIC ACIDS RES. V. 37 3442 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:148;
A:149;
A:150;
B:148;
B:149;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:151;
A:152;
B:150;
B:151;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MLI A:153;
A:154;
B:152;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NI A:146;
B:146;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
ZN A:147;
B:147;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EYY 2.4 Å NON-ENZYME: OTHER STRUCTURAL BASIS FOR THE SPECIALIZATION OF NUR, A NICKEL- SPECIFIC FUR HOMOLOGUE, IN METAL SENSING AND DNA R ECOGNITION STREPTOMYCES COELICOLOR NUR NICKEL-UPTAKE REGULATOR D-DOMAIN DIMERIZATION DOMAINDB-DOMAIN DNA-BINDING DOMAIN TRANSPORT
Ref.: STRUCTURAL BASIS FOR THE SPECIALIZATION OF NUR, A NICKEL-SPECIFIC FUR HOMOLOG, IN METAL SENSING AND DNA RECOGNITION NUCLEIC ACIDS RES. V. 37 3442 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 3EYY - MLI C3 H2 O4 C(C(=O)[O-....
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 3EYY - MLI C3 H2 O4 C(C(=O)[O-....
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 3EYY - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EYY; Ligand: MLI; 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: 3eyy.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EYY; Ligand: MLI; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 3eyy.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BME GNP 0.03914 0.4011 3.44828
2 2WTX UDP 0.002956 0.42345 4.13793
3 1MJJ HAL 0.02803 0.40936 4.13793
4 1R6U TYM 0.02987 0.41136 4.82759
5 2FZW NAD 0.04455 0.40471 4.82759
6 4QHP 32Q 0.01832 0.41435 6.2069
7 3GDN FAD 0.01204 0.43229 9.65517
8 3GDN HBX 0.0151 0.43229 9.65517
Pocket No.: 3; Query (leader) PDB : 3EYY; Ligand: MLI; 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: 3eyy.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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