Receptor
PDB id Resolution Class Description Source Keywords
1QH8 1.6 Å EC: 1.18.6.1 NITROGENASE MOFE PROTEIN FROM KLEBSIELLA PNEUMONIAE, AS- CRYSTALLIZED (MIXED OXIDATION) STATE KLEBSIELLA PNEUMONIAE BIOLOGICAL NITROGEN FIXATION NITROGEN METABOLISM MOLYBDOENZYMES ELECTRON TRANSFER OXIDOREDUCTASE
Ref.: NEW INSIGHTS INTO STRUCTURE-FUNCTION RELATIONSHIPS IN NITROGENASE: A 1.6 A RESOLUTION X-RAY CRYSTALLOGRAPHIC STUDY OF KLEBSIELLA PNEUMONIAE MOFE-PROTEIN. J.MOL.BIOL. V. 292 871 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CFM A:503;
C:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
775.44 Fe7 Mo S9 S1[Fe...
CL B:2902;
D:2901;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
CLF A:505;
C:505;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
EDO A:2909;
A:2910;
A:2911;
A:2912;
A:2915;
B:2903;
B:2904;
B:2905;
B:2906;
B:2907;
B:2913;
C:2914;
D:2908;
D:2916;
D:2917;
D:2918;
D:2919;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HCA A:501;
C:501;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
MG A:3001;
B:3002;
B:3003;
B:3004;
C:3005;
D:3006;
D:3007;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QH8 1.6 Å EC: 1.18.6.1 NITROGENASE MOFE PROTEIN FROM KLEBSIELLA PNEUMONIAE, AS- CRYSTALLIZED (MIXED OXIDATION) STATE KLEBSIELLA PNEUMONIAE BIOLOGICAL NITROGEN FIXATION NITROGEN METABOLISM MOLYBDOENZYMES ELECTRON TRANSFER OXIDOREDUCTASE
Ref.: NEW INSIGHTS INTO STRUCTURE-FUNCTION RELATIONSHIPS IN NITROGENASE: A 1.6 A RESOLUTION X-RAY CRYSTALLOGRAPHIC STUDY OF KLEBSIELLA PNEUMONIAE MOFE-PROTEIN. J.MOL.BIOL. V. 292 871 1999
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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....
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 : 1QH8; Ligand: HCA; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 1qh8.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GRU NAD 0.0178 0.42541 2.44565
2 1RF6 GPJ 0.03252 0.40017 2.57611
3 1RF6 S3P 0.03436 0.40017 2.57611
4 3CIF G3H 0.04588 0.4112 3.06407
5 3CIF NAD 0.03889 0.40492 3.06407
6 1DR1 NAP 0.04757 0.4124 3.7037
7 1QM5 PLP 0.02324 0.41888 4.1841
8 1PS9 NAP 0.02753 0.41261 5.43933
9 4Q9N NAI 0.01712 0.42977 8.38926
10 3ZEI AWH 0.0406 0.40151 8.70968
11 2APC UDM 0.04108 0.40411 9.41423
12 3O5N BR0 0.0004506 0.45532 9.82143
13 1GZF ADP 0.02109 0.4008 9.95261
14 4YWV SSN 0.01453 0.42328 12.9032
15 3S43 478 0.0482 0.40105 14.1414
16 1NBU PH2 0.02644 0.40305 17.6471
17 5KQA GSH 0.002503 0.41174 18.9394
Pocket No.: 2; Query (leader) PDB : 1QH8; 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: 1qh8.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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