Receptor
PDB id Resolution Class Description Source Keywords
5NW7 1.85 Å EC: 5.3.1.8 CRYSTAL STRUCTURE OF CANDIDA ALBICANS PHOSPHOMANNOSE ISOMERA COMPLEX WITH INHIBITOR CANDIDA ALBICANS ALDOSE-KETOSE ISOMERASE ISOMERASE COMPLEX INHIBITOR
Ref.: CRYSTAL STRUCTURE OF PHOSPHOMANNOSE ISOMERASE FROM ALBICANS COMPLEXED WITH 5-PHOSPHO-D-ARABINONHYDRAZI FEBS LETT. V. 592 1667 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9C2 A:502;
Valid;
none;
Ki = 1.7 uM
260.139 C5 H13 N2 O8 P C([C@...
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NW7 1.85 Å EC: 5.3.1.8 CRYSTAL STRUCTURE OF CANDIDA ALBICANS PHOSPHOMANNOSE ISOMERA COMPLEX WITH INHIBITOR CANDIDA ALBICANS ALDOSE-KETOSE ISOMERASE ISOMERASE COMPLEX INHIBITOR
Ref.: CRYSTAL STRUCTURE OF PHOSPHOMANNOSE ISOMERASE FROM ALBICANS COMPLEXED WITH 5-PHOSPHO-D-ARABINONHYDRAZI FEBS LETT. V. 592 1667 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NW7 Ki = 1.7 uM 9C2 C5 H13 N2 O8 P C([C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NW7 Ki = 1.7 uM 9C2 C5 H13 N2 O8 P C([C@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NW7 Ki = 1.7 uM 9C2 C5 H13 N2 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9C2; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 9C2 1 1
2 PAN 0.690476 0.897959
3 R10 0.595238 0.6875
4 PA5 0.595238 0.6875
5 F6R 0.568182 0.673469
6 TG6 0.568182 0.673469
7 P6F 0.543478 0.6875
8 2FP 0.543478 0.6875
9 P6T 0.543478 0.6875
10 M2P 0.512821 0.666667
11 GOS 0.512821 0.666667
12 LG6 0.5 0.6875
13 6PG 0.5 0.6875
14 I22 0.479167 0.673469
15 RES 0.478261 0.897959
16 KD0 0.469388 0.6875
17 TX4 0.466667 0.857143
18 LX1 0.465116 0.632653
19 LXP 0.465116 0.62
20 DX5 0.465116 0.62
21 A5P 0.465116 0.62
22 5SP 0.456522 0.66
23 5RP 0.456522 0.66
24 HMS 0.456522 0.66
25 DER 0.454545 0.6875
26 S6P 0.454545 0.632653
27 DEZ 0.454545 0.6875
28 XBP 0.446809 0.653061
29 AGP 0.446809 0.76
30 RUB 0.446809 0.653061
31 M6R 0.446809 0.76
32 DXP 0.444444 0.632653
33 DG6 0.434783 0.607843
34 R5P 0.434783 0.702128
35 R52 0.434783 0.702128
36 4TP 0.434783 0.833333
37 FQ8 0.428571 0.64
38 LRY 0.425926 0.875
39 HG3 0.425 0.604167
40 52L 0.423077 0.703704
41 H4P 0.423077 0.711538
42 G6Q 0.416667 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NW7; Ligand: 9C2; 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: 5nw7.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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