Receptor
PDB id Resolution Class Description Source Keywords
3K1A 2.23 Å EC: 1.18.6.1 INSIGHTS INTO SUBSTRATE BINDING AT FEMO-COFACTOR IN NITROGEN THE STRUCTURE OF AN ALPHA-70ILE MOFE PROTEIN VARIANT AZOTOBACTER VINELANDII NITROGEN FIXATION MOFE PROTEIN NITROGENASE ISOLEUCINE PRREDUCTION NITROGEN ACETYLENE HYDRIDE REDUCTION ATP-BINDIRON IRON-SULFUR METAL-BINDING NUCLEOTIDE-BINDING OXIDOREDUCTASE MOLYBDENUM
Ref.: INSIGHTS INTO SUBSTRATE BINDING AT FEMO-COFACTOR IN NITROGENASE FROM THE STRUCTURE OF AN ALPHA-70(ILE) PROTEIN VARIANT J.INORG.BIOCHEM. V. 104 385 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:524;
D:524;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CFN A:6496;
C:7496;
Part of Protein;
Part of Protein;
none;
none;
submit data
789.447 Fe7 Mo N S9 N1234...
CLF B:6498;
D:7498;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
HCA A:494;
C:494;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U7Q 1 Å EC: 1.18.6.1 A. VINELANDII NITROGENASE MOFE PROTEIN AT ATOMIC RESOLUTION AZOTOBACTER VINELANDII MULTIPLE ROSSMANN FOLD DOMAINS REDUCTASE NITROGEN FIXING OXIDOREDUCTASE
Ref.: EVIDENCE FOR INTERSTITIAL CARBON IN NITROGENASE FEM COFACTOR. SCIENCE V. 334 940 2011
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
2 2MIN - HCA C7 H10 O7 C(C[C@@](C....
3 5BVG - HCA C7 H10 O7 C(C[C@@](C....
4 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
5 6BBL - HCA C7 H10 O7 C(C[C@@](C....
6 3MIN - HCA C7 H10 O7 C(C[C@@](C....
7 5BVH - HCA C7 H10 O7 C(C[C@@](C....
8 4XPI - HCA C7 H10 O7 C(C[C@@](C....
9 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
10 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
11 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
12 3K1A - HCA C7 H10 O7 C(C[C@@](C....
13 4WNA - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QGU - HCA C7 H10 O7 C(C[C@@](C....
2 1QH1 - HCA C7 H10 O7 C(C[C@@](C....
3 1QH8 - HCA C7 H10 O7 C(C[C@@](C....
4 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
5 2MIN - HCA C7 H10 O7 C(C[C@@](C....
6 5BVG - HCA C7 H10 O7 C(C[C@@](C....
7 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
8 6BBL - HCA C7 H10 O7 C(C[C@@](C....
9 3MIN - HCA C7 H10 O7 C(C[C@@](C....
10 5BVH - HCA C7 H10 O7 C(C[C@@](C....
11 4XPI - HCA C7 H10 O7 C(C[C@@](C....
12 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
13 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
14 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
15 3K1A - HCA C7 H10 O7 C(C[C@@](C....
16 4WNA - HCA C7 H10 O7 C(C[C@@](C....
17 5KOH - HCA C7 H10 O7 C(C[C@@](C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QGU - HCA C7 H10 O7 C(C[C@@](C....
2 1QH1 - HCA C7 H10 O7 C(C[C@@](C....
3 1QH8 - HCA C7 H10 O7 C(C[C@@](C....
4 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
5 2MIN - HCA C7 H10 O7 C(C[C@@](C....
6 5BVG - HCA C7 H10 O7 C(C[C@@](C....
7 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
8 6BBL - HCA C7 H10 O7 C(C[C@@](C....
9 3MIN - HCA C7 H10 O7 C(C[C@@](C....
10 5BVH - HCA C7 H10 O7 C(C[C@@](C....
11 4XPI - HCA C7 H10 O7 C(C[C@@](C....
12 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
13 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
14 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
15 3K1A - HCA C7 H10 O7 C(C[C@@](C....
16 4WNA - HCA C7 H10 O7 C(C[C@@](C....
17 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
18 5VPW - HCA C7 H10 O7 C(C[C@@](C....
19 4WES - HCA C7 H10 O7 C(C[C@@](C....
20 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
21 5KOH - HCA C7 H10 O7 C(C[C@@](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HCA 1 1
2 CIT 0.576923 0.884615
3 7QD 0.454545 0.92
4 2FT 0.40625 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3U7Q; Ligand: HCA; 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: 3u7q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3U7Q; Ligand: HCA; 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: 3u7q.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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