Receptor
PDB id Resolution Class Description Source Keywords
3S44 1.45 Å EC: 2.4.99.4 CRYSTAL STRUCTURE OF PASTEURELLA MULTOCIDA SIALYLTRANSFERASE MUTANT WITH CMP BOUND PASTEURELLA MULTOCIDA GT-B FOLD SIALYLTRANSFERASE TRANSFERASE
Ref.: A SIALYLTRANSFERASE MUTANT WITH DECREASED DONOR HYD AND REDUCED SIALIDASE ACTIVITIES FOR DIRECTLY SIALY LEWIS(X). ACS CHEM.BIOL. V. 7 1232 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FN5 A:1;
 Valid;
 none;
 submit data
588.432 C19 H30 F N4 O14 P CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IHK 1.9 Å EC: 2.4.99.4 CRYSTAL STRUCTURE OF MULTIFUNCTIONAL SIALYLTRANSFERASE FROM PASTEURELLA MULTOCIDA WITH CMP-3F(EQUATORIAL)-NEU5AC BOUND PASTEURELLA MULTOCIDA CMP-3F(EQUATORIAL)-NEU5AC SIALYLTRANSFERASE TWO-ROSSMANN DOMTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF PASTEURELLA MULTOCIDA SIALYLTRANSFERASE COMPLEXES WITH ACCEPTOR AND DONOR ANALOGUES REVEAL SUBSTRATE BINDING SITES AND CATALY MECHANISM. BIOCHEMISTRY V. 46 6288 2007
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FN5; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 FN5 1 1
2 CSF 0.639344 1
3 NCC 0.604839 0.948052
4 C5P SIA 0.534351 0.923077
5 C2G 0.531532 0.909091
6 CDP 0.509434 0.871795
7 C5G 0.504274 0.922078
8 CXY 0.5 0.922078
9 CDM 0.495726 0.876543
10 HF4 0.495413 0.871795
11 CTP 0.495413 0.871795
12 CAR 0.495146 0.858974
13 C 0.495146 0.858974
14 C5P 0.495146 0.858974
15 7XL 0.491071 0.897436
16 CDP MG 0.481481 0.846154
17 0RC 0.477876 0.875
18 CDP RB0 0.471074 0.873418
19 CDC 0.462185 0.772727
20 GPC 0.453237 0.848837
21 PMT 0.451128 0.835294
22 2TM 0.447368 0.8625
23 1AA 0.445312 0.864198
24 A7R 0.438462 0.8625
25 FZQ 0.432203 0.766667
26 HQ5 0.406504 0.731183
27 UD1 0.40458 0.883117
28 UD2 0.40458 0.883117
29 CSQ 0.4 0.8625
30 CSV 0.4 0.8625
31 91P 0.4 0.795455
Similar Ligands (3D)
Ligand no: 1; Ligand: FN5; Similar ligands found: 89
No: Ligand Similarity coefficient
1 U5P 0.9948
2 CH 0.9807
3 UMP 0.9709
4 DUS 0.9706
5 U 0.9654
6 PSU 0.9624
7 DU 0.9596
8 DC 0.9584
9 H2U 0.9543
10 DDN 0.9543
11 TMP 0.9539
12 DCM 0.9509
13 UFP 0.9506
14 BRU 0.9480
15 AIR 0.9479
16 AMP 0.9442
17 UP6 0.9438
18 UMC 0.9412
19 U4S 0.9401
20 5FU 0.9384
21 BMP 0.9382
22 C2R 0.9361
23 TKW 0.9346
24 5BU 0.9343
25 16B 0.9325
26 BMQ 0.9303
27 NUP 0.9303
28 U6M 0.9291
29 S5P 0.9279
30 NYM 0.9264
31 QBT 0.9257
32 5CM 0.9250
33 FDM 0.9238
34 DOC 0.9237
35 PFU 0.9228
36 5IU 0.9192
37 IMP 0.9184
38 2DT 0.9178
39 D4M 0.9176
40 5HM 0.9167
41 IRN 0.9140
42 8BR 0.9133
43 FNU 0.9132
44 IRP 0.9119
45 NIA 0.9107
46 9L3 0.9091
47 DA 0.9072
48 AMZ 0.9072
49 D5M 0.9066
50 8OP 0.9052
51 6CN 0.9049
52 T3S 0.9024
53 5HU 0.8999
54 CNU 0.8993
55 FMP 0.8992
56 GAR 0.8964
57 6MA 0.8944
58 NCN 0.8928
59 FAI 0.8907
60 5GP 0.8895
61 6AU 0.8870
62 G 0.8861
63 NEC 0.8849
64 NMN 0.8844
65 N5O 0.8841
66 OMP 0.8838
67 JW5 0.8834
68 2OM 0.8827
69 XMP 0.8814
70 PZB 0.8803
71 ATM 0.8791
72 O8M 0.8790
73 UDP 0.8781
74 N8M 0.8766
75 IMU 0.8764
76 TXS 0.8760
77 URI 0.8753
78 ZAS 0.8751
79 8GM 0.8748
80 6MZ 0.8720
81 UUA 0.8656
82 MTA 0.8640
83 I5A 0.8638
84 CTN 0.8613
85 UDP UDP 0.8611
86 71V 0.8576
87 DGP 0.8574
88 DG 0.8574
89 TYD 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IHK; Ligand: CSF; 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: 2ihk.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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