Receptor
PDB id Resolution Class Description Source Keywords
3AJ6 1.48 Å NON-ENZYME: OTHER HA1 (HA33) MUTANT F179I OF BOTULINUM TYPE C PROGENITOR TOXIN WITH N-ACETYLGALACTOSAMINE, BOUND AT SITE II CLOSTRIDIUM BOTULINUM TOXIN BETA-TREFOIL HEMAGGLUTININ
Ref.: MOLECULAR DIVERSITY OF THE TWO SUGAR-BINDING SITES BETA-TREFOIL LECTIN HA33/C (HA1) FROM CLOSTRIDIUM B TYPE C NEUROTOXIN ARCH.BIOCHEM.BIOPHYS. V. 512 69 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NGA B:2000;
Valid;
none;
Kd = 51.5 nM
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AJ6 1.48 Å NON-ENZYME: OTHER HA1 (HA33) MUTANT F179I OF BOTULINUM TYPE C PROGENITOR TOXIN WITH N-ACETYLGALACTOSAMINE, BOUND AT SITE II CLOSTRIDIUM BOTULINUM TOXIN BETA-TREFOIL HEMAGGLUTININ
Ref.: MOLECULAR DIVERSITY OF THE TWO SUGAR-BINDING SITES BETA-TREFOIL LECTIN HA33/C (HA1) FROM CLOSTRIDIUM B TYPE C NEUROTOXIN ARCH.BIOCHEM.BIOPHYS. V. 512 69 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3AJ6 Kd = 51.5 nM NGA C8 H15 N O6 CC(=O)N[C@....
2 3AH2 - NGA C8 H15 N O6 CC(=O)N[C@....
3 3AJ5 Kd = 29.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
4 3AH1 - SLB C11 H19 N O9 CC(=O)N[C@....
5 3AH4 - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3AJ6 Kd = 51.5 nM NGA C8 H15 N O6 CC(=O)N[C@....
2 3AH2 - NGA C8 H15 N O6 CC(=O)N[C@....
3 3AJ5 Kd = 29.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
4 3AH1 - SLB C11 H19 N O9 CC(=O)N[C@....
5 3AH4 - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3AJ6 Kd = 51.5 nM NGA C8 H15 N O6 CC(=O)N[C@....
2 3AH2 - NGA C8 H15 N O6 CC(=O)N[C@....
3 3AJ5 Kd = 29.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
4 3AH1 - SLB C11 H19 N O9 CC(=O)N[C@....
5 3AH4 - GAL C6 H12 O6 C([C@@H]1[....
6 4OUJ Kd = 1.4 mM LBT C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGA; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AJ6; Ligand: NGA; Similar sites found: 118
This union binding pocket(no: 1) in the query (biounit: 3aj6.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WP9 ZDA 0.006596 0.46236 None
2 1YBU APC 0.002622 0.45405 None
3 2WCV FUC 0.01131 0.41552 None
4 4GAH 0ET 0.02503 0.41492 None
5 4IEN COA 0.01818 0.41411 None
6 5N2I NAP 0.02024 0.40691 1.2931
7 3U5S FAD 0.01687 0.40884 1.5873
8 1OQC FAD 0.01817 0.40932 1.6
9 3ZLB ANP 0.01508 0.41254 1.74825
10 4JIQ 1L5 0.04722 0.40208 1.74825
11 4JIQ FMN 0.04722 0.40208 1.74825
12 2HFP NSI 0.007559 0.44601 1.77305
13 4HEE 14R 0.008505 0.43476 1.77305
14 2P4Y C03 0.002696 0.49382 1.80505
15 3DOO SKM 0.002124 0.42677 1.80505
16 3FUR Z12 0.003379 0.48455 1.83824
17 4NZ4 NDG 0.01422 0.43009 2.0979
18 2BJK NAD 0.0181 0.42967 2.0979
19 3RC3 ANP 0.004641 0.42284 2.0979
20 3CV3 UDP 0.0128 0.41051 2.0979
21 1GR0 NAD 0.0308 0.40701 2.0979
22 1GS5 NLG 0.03816 0.40784 2.32558
23 2Z48 A2G 0.0000006201 0.58029 2.44755
24 2Z48 NGA 0.000001357 0.53678 2.44755
25 2Z49 AMG 0.00001262 0.46631 2.44755
26 4LH7 NMN 0.005605 0.41912 2.44755
27 5XDT MB3 0.03498 0.41198 2.44755
28 2PK3 GDD 0.02657 0.40911 2.44755
29 2JAJ D20 0.01741 0.40863 2.44755
30 2ADA HPR 0.01964 0.40329 2.44755
31 4LTN FMN 0.004788 0.4375 2.53807
32 4LTN NAI 0.005541 0.4375 2.53807
33 2EV9 NAP 0.02253 0.41165 2.6616
34 2EV9 SKM 0.02253 0.41165 2.6616
35 1UXG NAD 0.03019 0.44543 2.7972
36 1UXG FUM 0.03019 0.44543 2.7972
37 3EJR HN4 0.0427 0.40179 2.7972
38 4ONC 40B 0.02257 0.42228 2.8169
39 5IXJ THR 0.024 0.41124 3.0303
40 3H0A D30 0.02223 0.41876 3.07018
41 4C2C ALA VAL PRO ALA 0.01552 0.41547 3.14685
42 4CQ5 TCA 0.04409 0.41006 3.14685
43 3E7O 35F 0.04754 0.40719 3.14685
44 2OHH FMN 0.03071 0.40539 3.14685
45 2WME NAP 0.02603 0.40435 3.14685
46 2IBN I1N 0.009221 0.4097 3.2
47 1PN4 HDC 0.0383 0.40818 3.21429
48 4MZQ 1VU 0.01242 0.42012 3.47222
49 2GPT SKM 0.005849 0.41157 3.4965
50 1O98 2PG 0.02008 0.40899 3.4965
51 5DV2 C5P 0.02385 0.40531 3.4965
52 1J39 UPG 0.03832 0.40287 3.4965
53 2FB3 GTP 0.04466 0.40275 3.4965
54 5VC5 96M 0.03867 0.40207 3.4965
55 4LOO SB4 0.0221 0.40025 3.4965
56 1JAY NAP 0.02356 0.40625 3.77358
57 4QJP V1F 0.03299 0.40032 3.80228
58 5BO9 SIA GAL NGS 0.02505 0.41815 3.84615
59 4IPH 1FJ 0.005343 0.44705 4.06504
60 3ML5 AZM 0.01055 0.40346 4.08922
61 1EFV AMP 0.03149 0.4375 4.1958
62 1EFV FAD 0.03149 0.4375 4.1958
63 1N07 FMN 0.04874 0.40618 4.29448
64 1RYA GDP 0.04421 0.40044 4.375
65 1Z4O GL1 0.02163 0.40463 4.52489
66 5D63 FUC GAL GLA 0.0000177 0.59519 4.54545
67 5D63 FUC GLA GLA 0.00001166 0.58479 4.54545
68 1E5D FMN 0.02656 0.40988 4.54545
69 2I7C AAT 0.03099 0.40932 4.59364
70 4N65 FMN 0.04354 0.40732 4.71698
71 4N65 AQN 0.04407 0.40348 4.71698
72 1S4M LUM 0.03405 0.41003 4.8951
73 5J60 FAD 0.04722 0.40581 4.8951
74 3MBG FAD 0.02199 0.4073 5.03597
75 3HV8 C2E 0.02559 0.4045 5.22388
76 4B0T ADP 0.01488 0.41793 5.24476
77 4ZUL UN1 0.0334 0.41142 5.24476
78 5LRT ADP 0.02439 0.40715 5.24476
79 1CZR FMN 0.01594 0.414 5.32544
80 3LLI FAD 0.03034 0.4044 5.36398
81 4ANW O92 0.02018 0.42585 5.59441
82 4GLW NMN 0.002763 0.40433 5.59441
83 3O55 FAD 0.02352 0.40519 5.6
84 3CTL S6P 0.02741 0.40056 5.62771
85 5F90 GLA GAL 0.0002384 0.48495 5.76923
86 5F90 GLA GAL BGC 5VQ 0.0002987 0.47937 5.76923
87 5F90 LMR 0.0011 0.43379 5.76923
88 2HK9 SKM 0.003815 0.4129 5.81818
89 5MUA GAL 0.00000001357 0.72474 5.94406
90 1N4W FAD 0.0431 0.41277 5.94406
91 2CYE COA 0.02145 0.41048 6.01504
92 3VHE 42Q 0.03921 0.4078 6.12813
93 4ZGR NGA GAL 0.000000002183 0.74608 6.13027
94 3KDU NKS 0.03192 0.42916 6.13718
95 4HP0 NOJ NAG NAG NAG 0.03283 0.40121 6.20155
96 2D24 XYS XYS 0.00000001843 0.65892 6.29371
97 2NU8 COA 0.0225 0.41429 6.29371
98 1YOE RIB 0.04351 0.40761 6.29371
99 1T5B FMN 0.02943 0.40753 6.46766
100 1JOT GAL A2G 0.00427 0.40881 7.5188
101 1PJS SAH 0.005667 0.43951 7.69231
102 2WCU FUC 0.00828 0.41285 8.72483
103 4H2D FMN 0.02071 0.408 9.09091
104 2BW7 ECS 0.001957 0.49479 9.13242
105 2BW7 APC 0.00688 0.47107 9.13242
106 2J6U DGT 0.008903 0.42043 9.44056
107 2IMW DDS 0.01491 0.4089 9.44056
108 5TIV A3P 0.04081 0.40533 9.48617
109 3GFS FMN 0.03227 0.40013 10.3448
110 4PTZ FMN 0.006508 0.42963 12.5654
111 3VZ3 NAP 0.04659 0.40608 12.5874
112 3RZ3 U94 0.009254 0.4246 13.1148
113 1KNM LAT 0.0000000002709 0.74422 14.6154
114 3OIG NAD 0.04169 0.40567 14.6617
115 2ZQO NGA 0.00000000725 0.72504 15.3846
116 3NBC LAT 0.000000001458 0.75538 16.2162
117 1UGW GAL 0.004293 0.40779 21.8045
118 4BMO FMN 0.02419 0.40623 24.3697
Pocket No.: 2; Query (leader) PDB : 3AJ6; Ligand: NGA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3aj6.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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