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 (2D)
Ligand no: 1; Ligand: 9C2; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 9C2 1 1
2 PAN 0.690476 0.897959
3 O1B 0.625 0.830189
4 PA5 0.595238 0.6875
5 R10 0.595238 0.6875
6 TG6 0.568182 0.673469
7 F6R 0.568182 0.673469
8 P6T 0.543478 0.6875
9 P6F 0.543478 0.6875
10 2FP 0.543478 0.6875
11 GOS 0.512821 0.666667
12 M2P 0.512821 0.666667
13 6PG 0.5 0.6875
14 LG6 0.5 0.6875
15 I22 0.479167 0.673469
16 RES 0.478261 0.897959
17 KD0 0.469388 0.6875
18 TX4 0.466667 0.857143
19 A5P 0.465116 0.62
20 LXP 0.465116 0.62
21 DX5 0.465116 0.62
22 LX1 0.465116 0.632653
23 5SP 0.456522 0.66
24 5RP 0.456522 0.66
25 HMS 0.456522 0.66
26 S6P 0.454545 0.632653
27 DER 0.454545 0.6875
28 DEZ 0.454545 0.6875
29 AGP 0.446809 0.76
30 M6R 0.446809 0.76
31 XBP 0.446809 0.653061
32 RUB 0.446809 0.653061
33 DXP 0.444444 0.632653
34 4TP 0.434783 0.833333
35 DG6 0.434783 0.607843
36 R52 0.434783 0.702128
37 R5P 0.434783 0.702128
38 FQ8 0.428571 0.64
39 LRY 0.425926 0.875
40 HG3 0.425 0.604167
41 52L 0.423077 0.703704
42 H4P 0.423077 0.711538
43 G6Q 0.416667 0.702128
Similar Ligands (3D)
Ligand no: 1; Ligand: 9C2; Similar ligands found: 23
No: Ligand Similarity coefficient
1 F6P 0.8966
2 ARG 0.8902
3 EXY 0.8842
4 TA6 0.8816
5 D8X 0.8746
6 AZY 0.8717
7 GAE 0.8715
8 MGB 0.8709
9 DHH 0.8675
10 B15 0.8645
11 8V8 0.8645
12 CIR 0.8636
13 6C4 0.8630
14 PMV 0.8620
15 2OR 0.8610
16 MN9 0.8609
17 F63 0.8593
18 MMN 0.8593
19 DAR 0.8582
20 MRU 0.8573
21 6HN 0.8558
22 REG 0.8549
23 6FG 0.8548
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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