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Receptor
PDB id Resolution Class Description Source Keywords
2WQP 1.75 Å EC: 2.5.1.56 CRYSTAL STRUCTURE OF SIALIC ACID SYNTHASE NEUB-INHIBITOR COMPLEX NEISSERIA MENINGITIDIS NEUB INHIBITOR TIM BARREL SIALIC ACID SYNTHASE TRANSFERA
Ref.: THE INHIBITION OF NEISSERIA MENINGITIDIS SIALIC ACI SYNTHASE BY A TETRAHEDRAL INTERMEDIATE ANALOG. BIOCHEMISTRY V. 48 9194 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1352;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:1353;
A:1354;
A:1355;
A:1356;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
LMR A:1357;
Invalid;
none;
submit data
134.087 C4 H6 O5 C([C@...
MN A:1351;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
WQP A:1350;
Valid;
none;
Ki = 3.1 uM
391.266 C11 H22 N O12 P CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WQP 1.75 Å EC: 2.5.1.56 CRYSTAL STRUCTURE OF SIALIC ACID SYNTHASE NEUB-INHIBITOR COMPLEX NEISSERIA MENINGITIDIS NEUB INHIBITOR TIM BARREL SIALIC ACID SYNTHASE TRANSFERA
Ref.: THE INHIBITION OF NEISSERIA MENINGITIDIS SIALIC ACI SYNTHASE BY A TETRAHEDRAL INTERMEDIATE ANALOG. BIOCHEMISTRY V. 48 9194 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IPI - LMR C4 H6 O5 C([C@@H](C....
2 4IPJ - LMR C4 H6 O5 C([C@@H](C....
3 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
4 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IPI - LMR C4 H6 O5 C([C@@H](C....
2 4IPJ - LMR C4 H6 O5 C([C@@H](C....
3 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
4 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IPI - LMR C4 H6 O5 C([C@@H](C....
2 4IPJ - LMR C4 H6 O5 C([C@@H](C....
3 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
4 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WQP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 WQP 1 1
2 RCJ 0.6 0.733333
3 HMN 0.6 0.733333
4 SI3 0.491525 0.755556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WQP; Ligand: WQP; Similar sites found with APoc: 131
This union binding pocket(no: 1) in the query (biounit: 2wqp.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5C9P FUC 0.859599
2 4CLO XP0 1.38889
3 4CLR FDB 1.38889
4 3JQF AX2 1.38889
5 3JQA DX4 1.38889
6 1NIU DCS 1.43266
7 2WD7 VGD 1.49254
8 2HXT EHM 1.7192
9 1KKR 2AS 1.7192
10 3LJU IP9 1.7192
11 3I0O SMI 1.76991
12 2VEG PMM 1.91083
13 3FXU TSU 1.96721
14 2YFO GAL 2.00573
15 2YFO GLA 2.00573
16 1OJK GLC BGC 2.00573
17 1GYM MYG 2.01342
18 4Z1D PEP 2.17391
19 4UMA GZ3 2.29226
20 3N2O AG2 2.29226
21 4LIT AKG 2.29226
22 1W31 SHO 2.33918
23 1UNQ 4IP 2.4
24 1FH8 XYP XIF 2.5641
25 3T7V MD0 2.5788
26 1OF8 PEP 2.5788
27 1OF8 G3P 2.5788
28 5OD2 GLC 2.5788
29 3RS8 ALA TRP LEU PHE GLU ALA 2.5788
30 5Z54 0HZ 2.64317
31 4RW3 IPD 2.64901
32 3GLC R5P 2.71186
33 2QK4 ATP 2.86533
34 2VN9 GVD 2.99003
35 4BS0 6NT 3.14465
36 6E1Q CFA 3.15186
37 5FUI APY 3.15186
38 2RJH DCS 3.15186
39 1VKF CIT 3.19149
40 3UYW TAU 3.27103
41 5DYO FLU 3.30189
42 3DUV KDO 3.43511
43 2Q8E OGA 3.4384
44 2P5B OGA 3.4384
45 6C4A PYR 3.4384
46 2WZE XYP XYP XYP 3.4384
47 4RD0 GDP 3.4384
48 2YBP 2HG 3.72493
49 2OS2 OGA 3.72493
50 2DW7 SRT 3.72493
51 1IGW PYR 3.72493
52 5T9C G3P 3.73134
53 3DER ALA LYS 3.76812
54 4GKY MAN 3.83142
55 1VBR XYS XYP 3.96341
56 5WS9 OXL 4.01146
57 2B7N NTM 4.0293
58 3E3U NVC 4.06091
59 3K0T BGC 4.1958
60 4UHL VFV 4.29799
61 3IHB GLU 4.29799
62 2ZE3 AKG 4.36364
63 4LUT DCS 4.58453
64 3R1Z ALA DGL 4.58453
65 5CKS 52L 4.58453
66 3B0P FMN 4.58453
67 5C79 PBU 4.66667
68 2V73 SIA 4.71204
69 5UXM PEP 4.87106
70 3OPT AKG 4.87106
71 3C8F MT2 4.89796
72 4Y8D 49J 5
73 1Q6O LG6 5.09259
74 4KCT PYR 5.15759
75 2VD9 EPC 5.15759
76 2VD9 IN5 5.15759
77 5L2R MLA 5.15759
78 5KWY C3S 5.26316
79 3H0L ADP 5.31915
80 4YRD 3IT 5.44413
81 1O68 KIV 5.45455
82 4U5I BXP 5.45906
83 3IT7 TLA 5.49451
84 6CLV 6MB 5.49828
85 1RBL CAP 5.50459
86 2RG0 CBI 5.73066
87 1EXF GLY 5.78512
88 4LH7 1X8 5.88235
89 2VQ5 HBA 5.97015
90 2CBO TH2 6.08696
91 3UXL CFI 6.30372
92 4NFN 2KC 6.47249
93 3TFC PEP 6.59026
94 5LUN OGA 6.59026
95 6I6X H6B 6.59026
96 3W25 XYP XYP 6.84524
97 4IP7 FLC 6.87679
98 3H4V DVP 6.94444
99 5C8W PCG 6.99301
100 5WBF LAC 7.03704
101 6DZN AE3 7.07965
102 1M3U KPL 7.19697
103 1SDW IYT 7.32484
104 3H9R TAK 7.33945
105 2BOS GLA GAL GLC 7.35294
106 1RZM PEP 7.39645
107 5ZMY TAR 7.64331
108 4YEE 4CQ 7.77778
109 2R0H CTO 7.92683
110 6EWZ APC 8.01688
111 3ZW2 NAG GAL FUC 8.04598
112 3FYP PEP 8.21429
113 2P7Q GG6 8.27068
114 5KK4 44E 8.33333
115 2G50 PYR 8.59599
116 1AV5 AP2 8.73016
117 5OO5 UUA 8.87097
118 1Y7P RIP 8.96861
119 3CXO 3LR 9.16905
120 3CXO 1N5 9.16905
121 1EYE PMM 9.28571
122 2W92 NGT 9.74212
123 3UUA 0CZ 9.96016
124 2YIP YIO 10.1449
125 5YK1 ANP 10.3152
126 5E13 5J9 11.8012
127 4YMJ 4EJ 12.1711
128 3H22 B53 12.7946
129 3V3L V3L 14.1176
130 4C1K PEP 14.8855
131 3IWD M2T 16.129
Pocket No.: 2; Query (leader) PDB : 2WQP; Ligand: WQP; 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: 2wqp.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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