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Receptor
PDB id Resolution Class Description Source Keywords
1F74 1.6 Å EC: 4.1.3.3 CRYSTAL STRUCTURE ANALYSIS OF N-ACETYLNEURAMINATE LYASE FROM HAEMOPHILUS INFLUENZAE: CRYSTAL FORM II COMPLEXED WITH 4-DEA CID HAEMOPHILUS INFLUENZAE BETA BARREL LYASE
Ref.: ACTIVE SITE MODULATION IN THE N-ACETYLNEURAMINATE L SUB-FAMILY AS REVEALED BY THE STRUCTURE OF THE INHIBITOR-COMPLEXED HAEMOPHILUS INFLUENZAE ENZYME. J.MOL.BIOL. V. 303 405 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL C:999;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:933;
A:934;
C:931;
C:932;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAY A:950;
C:951;
Valid;
Valid;
none;
none;
Ki = 0.9 mM
293.27 C11 H19 N O8 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F74 1.6 Å EC: 4.1.3.3 CRYSTAL STRUCTURE ANALYSIS OF N-ACETYLNEURAMINATE LYASE FROM HAEMOPHILUS INFLUENZAE: CRYSTAL FORM II COMPLEXED WITH 4-DEA CID HAEMOPHILUS INFLUENZAE BETA BARREL LYASE
Ref.: ACTIVE SITE MODULATION IN THE N-ACETYLNEURAMINATE L SUB-FAMILY AS REVEALED BY THE STRUCTURE OF THE INHIBITOR-COMPLEXED HAEMOPHILUS INFLUENZAE ENZYME. J.MOL.BIOL. V. 303 405 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
2 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
2 4IMG - NGF C11 H19 N O10 C([C@@H]([....
3 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
4 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
5 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
5 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
6 4IMG - NGF C11 H19 N O10 C([C@@H]([....
7 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
8 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
9 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NAY 1 1
2 SI3 0.446429 0.918919
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F74; Ligand: NAY; Similar sites found with APoc: 106
This union binding pocket(no: 1) in the query (biounit: 1f74.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF2 NAP 1.47059
2 4EZD SEY 1.70648
3 5HC0 NPO 1.70648
4 3DJF BC3 2.09059
5 5LV1 78T 2.14286
6 4HA6 FAD 2.3622
7 3GDN FAD 2.38908
8 3GDN HBX 2.38908
9 2PT9 S4M 2.38908
10 2PT9 2MH 2.38908
11 3WG6 NDP 2.38908
12 5HCT 61P 2.38908
13 5T2U NAP 2.41935
14 2I7C AAT 2.4735
15 2AE2 NAP 2.69231
16 2AE2 PTO 2.69231
17 1P7T PYR 2.73038
18 2CUN 3PG 2.73038
19 4M52 FAD 2.73038
20 2E2P ADP 2.73038
21 4XAR 40F 2.73038
22 1EI6 PPF 3.07167
23 4KRI SAH 3.07167
24 1YQZ FAD 3.07167
25 4XF6 ADP 3.2967
26 4XF6 LIP 3.2967
27 4XF6 INS 3.2967
28 4Z24 FAD 3.41297
29 2BSA NAP 3.75427
30 2UYQ SAM 3.75427
31 5YB7 ORN 3.75427
32 5YB7 FAD 3.75427
33 2J5V RGP 3.75427
34 2QHV OC9 3.80952
35 2DUR MAN MAN 3.95257
36 1C3M MAN MAN 4.08163
37 3CTY FAD 4.09556
38 3QVV 3QV 4.09556
39 6EV2 BGC 4.14747
40 2A0W DIH 4.15225
41 2UZH IPE 4.24242
42 1VKF CIT 4.25532
43 2BQP GLC 4.2735
44 4IF4 BEF 4.32692
45 3Q9T FAY 4.43686
46 4X7R NTO 4.43686
47 1NZY BCA 4.46097
48 6AIX A3P 4.49735
49 1OFZ FUC 4.77816
50 1OFZ FUL 4.77816
51 3G4Q MCH 4.79452
52 6FOG OXL 4.91071
53 1FDJ 13P 5.11945
54 1GPE FAD 5.11945
55 1T9D P22 5.11945
56 1L5Y BEF 5.16129
57 1JOT GAL A2G 5.26316
58 4GKY MAN 5.36398
59 2Z48 A2G 5.46075
60 2Z48 NGA 5.46075
61 3SQP FAD 5.80205
62 5OC1 FAD 5.80205
63 2E7Z MGD 5.80205
64 1AE1 NAP 5.86081
65 4DBH OXL 6.14334
66 2R75 01G 6.14334
67 1O5O U5P 6.33484
68 5GT9 NAP 6.46388
69 5MW4 5JU 6.48464
70 6B8O PSF 6.50888
71 6CI9 NAP 6.56371
72 5EB4 FAD 6.82594
73 1LBF 137 6.88259
74 2EXX NAP 7.16724
75 1B74 DGN 7.48031
76 1LES GLC FRU 7.69231
77 6B5K TYD 7.77027
78 3DJL FAD 7.84983
79 2OEM 1AE 8.19113
80 2FKA BEF 8.52713
81 3FGZ BEF 8.59375
82 3RNM FAD 8.62069
83 2BOS GLA GAL GLC 8.82353
84 2BOS GLA GAL GLC NBU 8.82353
85 2P3B 3TL 10.101
86 2BTO GTP 10.1852
87 3K6V CIT 10.9215
88 1GQ2 NAP 11.2628
89 4L9Z OXL 12.9693
90 3FPZ AHZ 12.9693
91 4YNU FAD 14.6758
92 4YNU LGC 14.6758
93 4L80 OXL 14.6758
94 5A5W GUO 15.8103
95 6BR7 BEF 18.0451
96 1LOJ U 18.3908
97 1LOJ URI 18.3908
98 5ITZ GTP 18.6047
99 2NLQ GLY 19.4444
100 3CF6 SP1 19.7605
101 2RAB NAD 19.7952
102 2RAB FAD 19.7952
103 4RJD TFP 21.2121
104 3I7S PYR 36.9863
105 4PTN GXV 40.6143
106 1W3T 3GR 48.8055
Pocket No.: 2; Query (leader) PDB : 1F74; Ligand: NAY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1f74.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1F74; Ligand: NAY; Similar sites found with APoc: 35
This union binding pocket(no: 3) in the query (biounit: 1f74.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1LSS NAD 1.42857
2 2UUU FAD 2.04778
3 2UUU PL3 2.04778
4 4A62 ANP 2.04778
5 1Q8S MAN MMA 2.38095
6 1Q8Q MAN MMA 2.38095
7 2PHX MAN MAN 2.38095
8 6HQD SRT 2.38908
9 1D8C GLV 2.73038
10 4H8N NDP 3.07167
11 1PR9 NAP 3.27869
12 5MB4 NAG 3.41297
13 4O0L NDP 3.63636
14 2CDC XYP 3.75427
15 2CDC NAP 3.75427
16 2CDC XYS 3.75427
17 3TLJ SAH 3.75427
18 5DRB 5FJ 3.78007
19 5EPO NAP 3.81679
20 2DM6 NAP 4.43686
21 1XG5 NAP 4.6595
22 3FXU TSU 4.77816
23 3WQT ANP 4.77816
24 2RI1 GLP 5.10638
25 6AM8 PLT 5.11945
26 3GGO NAI 5.11945
27 1JXZ BCA 5.20446
28 4K7O EKZ 6.54762
29 4DC2 ADE 7.50853
30 1EU8 TRE 7.50853
31 3NUG NAD 8.50202
32 1FIQ SAL 9.13242
33 4NTC FAD 10.2389
34 4IJ6 SEP 11.8483
35 4NBU NAI 13.6
Pocket No.: 4; Query (leader) PDB : 1F74; Ligand: NAY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1f74.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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