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 NITROGENASE FROM THE STRUCTURE OF AN ALPHA-70ILE MOFE P ROTEIN VARIANT AZOTOBACTER VINELANDII NITROGEN FIXATION MOFE PROTEIN NITROGENASE ISOLEUCINE PROTON REDUCTION NITROGEN ACETYLENE HYDRIDE REDUCTION ATP-BINDING IRON 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) MOFE 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
5VQ4 2.3 Å EC: 1.18.6.1 NITROGENASE AV1 AT PH 5 AZOTOBACTER VINELANDII NITROGENASE MOLYBDENUM-IRON PROTEIN MOFE PROTEIN AV1 OXIDOREDUCTASE
Ref.: REVERSIBLE PROTONATED RESTING STATE OF THE NITROGEN ACTIVE SITE. J. AM. CHEM. SOC. V. 139 10856 2017
Members (12)
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 3MIN - HCA C7 H10 O7 C(C[C@@](C....
6 5BVH - HCA C7 H10 O7 C(C[C@@](C....
7 4XPI - HCA C7 H10 O7 C(C[C@@](C....
8 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
9 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
10 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
11 3K1A - HCA C7 H10 O7 C(C[C@@](C....
12 4WNA - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (16)
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 3MIN - HCA C7 H10 O7 C(C[C@@](C....
9 5BVH - HCA C7 H10 O7 C(C[C@@](C....
10 4XPI - HCA C7 H10 O7 C(C[C@@](C....
11 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
12 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
13 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
14 3K1A - HCA C7 H10 O7 C(C[C@@](C....
15 4WNA - HCA C7 H10 O7 C(C[C@@](C....
16 5KOH - HCA C7 H10 O7 C(C[C@@](C....
50% Homology Family (20)
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 3MIN - HCA C7 H10 O7 C(C[C@@](C....
9 5BVH - HCA C7 H10 O7 C(C[C@@](C....
10 4XPI - HCA C7 H10 O7 C(C[C@@](C....
11 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
12 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
13 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
14 3K1A - HCA C7 H10 O7 C(C[C@@](C....
15 4WNA - HCA C7 H10 O7 C(C[C@@](C....
16 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
17 5VPW - HCA C7 H10 O7 C(C[C@@](C....
18 4WES - HCA C7 H10 O7 C(C[C@@](C....
19 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
20 5KOH - HCA C7 H10 O7 C(C[C@@](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HCA 1 1
2 CIT 0.576923 0.884615
3 2FT 0.40625 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VQ4; Ligand: ICS; 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: 5vq4.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5VQ4; Ligand: HCA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5vq4.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5VQ4; Ligand: HCA; Similar sites found: 11
This union binding pocket(no: 3) in the query (biounit: 5vq4.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DX1 SFG 0.03525 0.40207 3.4384
2 1W1G 4PT 0.008829 0.41077 3.97351
3 5UR1 YY9 0.02021 0.42124 4.82315
4 4RQU NAD 0.02364 0.41668 5.33333
5 2CHG ANP 0.02107 0.40538 6.19469
6 1WUW SER 0.002284 0.43086 6.66667
7 2VBA P4T 0.02949 0.40549 6.89655
8 2IVF MGD 0.02205 0.427 7.47664
9 4L2I FAD 0.0188 0.42857 7.60456
10 1P0F NAP 0.01621 0.42905 8.31099
11 3O5N BR0 0.001171 0.40064 9.82143
Pocket No.: 4; Query (leader) PDB : 5VQ4; Ligand: ICS; Similar sites found: 10
This union binding pocket(no: 4) in the query (biounit: 5vq4.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P7T PYR 0.01694 0.40398 1.91205
2 1D8C GLV 0.005853 0.42718 2.43902
3 4UBS DIF 0.01675 0.42042 4.07125
4 2FDW D3G 0.03093 0.40091 6.30252
5 1WUW SER 0.006531 0.43086 6.66667
6 1R4W GSH 0.02292 0.40003 7.07965
7 5A0U CHT 0.01152 0.42754 7.72358
8 3VMG 9CA 0.02102 0.40187 13.913
9 5KQA GSH 0.01394 0.42661 15.1515
10 5BWD FUM 0.01594 0.42282 18.3333
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