Receptor
PDB id Resolution Class Description Source Keywords
4WN9 1.9 Å EC: 1.18.6.1 STRUCTURE OF THE NITROGENASE MOFE PROTEIN FROM CLOSTRIDIUM PASTEURIANUM PRESSURIZED WITH XENON CLOSTRIDIUM PASTEURIANUM XENON MOFE PROTEIN NITROGENASE OXIDOREDUCTASE
Ref.: SUBSTRATE PATHWAYS IN THE NITROGENASE MOFE PROTEIN EXPERIMENTAL IDENTIFICATION OF SMALL MOLECULE BINDI BIOCHEMISTRY V. 54 2052 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XE C:603;
A:603;
C:604;
A:604;
B:501;
D:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
131.293 Xe [Xe]
ICS A:602;
C:602;
Invalid;
Invalid;
none;
none;
submit data
787.451 C Fe7 Mo S9 C1234...
CLF C:605;
A:605;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
FE B:504;
B:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
HCA C:601;
A:601;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
PRO B:502;
D:502;
Invalid;
Invalid;
none;
none;
submit data
115.13 C5 H9 N O2 C1C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WES 1.08 Å EC: 1.18.6.1 NITROGENASE MOLYBDENUM-IRON PROTEIN FROM CLOSTRIDIUM PASTEUR 1.08 A RESOLUTION CLOSTRIDIUM PASTEURIANUM NITROGEN FIXATION OXIDOREDUCTASE
Ref.: NITROGENASE MOFE PROTEIN FROM CLOSTRIDIUM PASTEURIA 1.08 ANGSTROM RESOLUTION: COMPARISON WITH THE AZOTO VINELANDII MOFE PROTEIN. ACTA CRYSTALLOGR.,SECT.D V. 71 274 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
2 5VPW - HCA C7 H10 O7 C(C[C@@](C....
3 4WES - HCA C7 H10 O7 C(C[C@@](C....
4 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
2 5VPW - HCA C7 H10 O7 C(C[C@@](C....
3 4WES - HCA C7 H10 O7 C(C[C@@](C....
4 4WN9 - 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 : 4WES; Ligand: HCA; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 4wes.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YWV SSN 0.02436 0.40596 2.40175
2 5GXU FAD 0.04394 0.40766 3.27511
3 3CMC NAD 0.03818 0.42524 4.79042
4 3CIF G3H 0.0265 0.41255 5.57103
5 3CIF NAD 0.02566 0.40535 5.57103
6 2GRU NAD 0.02766 0.41171 5.70652
7 3RG9 WRA 0.03754 0.42008 5.83333
8 1QM5 PLP 0.008264 0.44848 6.92884
9 4Q9N NAI 0.02741 0.41326 7.04698
10 1JXZ BCA 0.03071 0.4143 7.80669
11 3O5N BR0 0.0017 0.42272 8.92857
Pocket No.: 2; Query (leader) PDB : 4WES; 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: 4wes.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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