Receptor
PDB id Resolution Class Description Source Keywords
1I1E 2.5 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN METALLOPROTEASE COMPLEX DOXORUBICIN HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR DOXORUBICIN BINDING TO THE RECEPTOR-BINDING SITE IN CLOSTRIDIUM BOTULINUM NEUROTOXIN B. ACTA CRYSTALLOGR.,SECT.D V. 57 1743 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DM2 A:3001;
Valid;
none;
Kd = 9.4 uM
543.519 C27 H29 N O11 C[C@H...
SO4 A:1292;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1291;
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
1I1E 2.5 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN METALLOPROTEASE COMPLEX DOXORUBICIN HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR DOXORUBICIN BINDING TO THE RECEPTOR-BINDING SITE IN CLOSTRIDIUM BOTULINUM NEUROTOXIN B. ACTA CRYSTALLOGR.,SECT.D V. 57 1743 2001
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DM2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DM2 1 1
2 DM1 0.821782 0.864407
3 ERT 0.52 0.757576
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I1E; Ligand: DM2; Similar sites found: 144
This union binding pocket(no: 1) in the query (biounit: 1i1e.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BTV RB3 0.007031 0.40419 2.03488
2 4WOE ADP 0.01041 0.42837 2.09497
3 1LSH PLD 0.03482 0.40598 2.19436
4 4KQR VPP 0.002343 0.45298 2.30496
5 1MWH GTG 0.003665 0.43428 2.3678
6 4LOO SB4 0.00185 0.45608 2.49307
7 3DLG GWE 0.0478 0.4224 2.5
8 5TA6 79D 0.01925 0.41716 2.51397
9 1TDF NAP 0.0475 0.42756 2.53165
10 5JGA 6KC 0.01946 0.42192 2.53968
11 5LRT ADP 0.02479 0.40861 2.55906
12 2RCU BUJ 0.03149 0.42829 2.60337
13 4ZLU 4PW 0.03349 0.41247 2.71318
14 4ZLU ADP 0.03349 0.41247 2.71318
15 5HCY 60D 0.003805 0.47112 2.71903
16 2POC UD1 0.003404 0.4176 2.7248
17 4P5Z Q7M 0.003076 0.47084 2.77008
18 2XIQ MLC 0.03482 0.40598 2.88714
19 3ZZH ARG 0.01523 0.4012 2.9316
20 5H2U 1N1 0.003857 0.43994 2.99625
21 4DQ2 BTX 0.01098 0.43273 3.04878
22 4OIV XX9 0.007552 0.45182 3.09735
23 4YBN FAD 0.02385 0.41478 3.125
24 5XDT ZI7 0.02323 0.41284 3.24675
25 5XDT GDP 0.03362 0.4043 3.24675
26 5KJW 53C 0.003007 0.41069 3.27869
27 4TWP AXI 0.003207 0.47619 3.32103
28 4XLI 1N1 0.01597 0.40672 3.35821
29 5J75 6GQ 0.01211 0.41279 3.40909
30 1VRP ADP 0.0046 0.43174 3.41207
31 1GPM AMP 0.004962 0.42219 3.42857
32 2CBO TH2 0.005156 0.42499 3.47826
33 5NB7 8NQ 0.01568 0.41601 3.47826
34 5C5H 4YB 0.004686 0.4495 3.53201
35 4OPC FDA 0.03023 0.44887 3.53201
36 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.0205 0.4067 3.57143
37 3CIF NAD 0.03358 0.40433 3.62117
38 5D9G GLU ASN LEU TYR PHE GLN 0.004006 0.42717 3.65854
39 2PT9 2MH 0.04223 0.40695 3.73832
40 3SAO DBH 0.0004155 0.41991 3.75
41 5HES 032 0.01938 0.40963 3.90879
42 4PAB THG 0.01766 0.40644 3.91254
43 3KRU FMN 0.0311 0.41208 4.08163
44 3TAO PGH 0.01252 0.40541 4.11985
45 1JUV NDP 0.03502 0.40336 4.14508
46 1FL2 FAD 0.02715 0.42233 4.19355
47 1QKQ MAN 0.0003633 0.44995 4.22535
48 1ZPT FAD 0.03794 0.41338 4.27632
49 1ERB ETR 0.03382 0.40417 4.37158
50 5JFS 6K0 0.002075 0.48237 4.54545
51 1M5B BN1 0.02638 0.45443 4.56274
52 4USF 6UI 0.01383 0.4204 4.60526
53 2R09 4IP 0.01244 0.4004 4.61095
54 3A5Y KAA 0.005881 0.44131 4.63768
55 1OUK 084 0.04003 0.44193 4.64481
56 1HXD BTN 0.02535 0.40194 4.6729
57 3E7O 35F 0.01466 0.42853 4.72222
58 4TXJ THM 0.03391 0.40778 4.72973
59 3SJK LYS PRO VAL LEU ARG THR ALA 0.01023 0.41004 4.73684
60 4QVB F42 0.01449 0.41617 4.7619
61 1Q19 APC 0.02042 0.40845 4.77137
62 4ANW O92 0.004742 0.45471 4.79592
63 2Z48 A2G 0.02093 0.40617 4.86111
64 2Z49 AMG 0.01822 0.40042 4.86111
65 4WHZ 3NL 0.006813 0.46089 4.93506
66 3VY6 BGC BGC 0.004901 0.41987 4.96454
67 4KBA 1QM 0.0007468 0.449 5.13595
68 5W4W 9WG 0.0169 0.42401 5.13595
69 3S6X SIA GAL BGC 0.007017 0.41784 5.23077
70 3ZOD HQE 0.03695 0.40211 5.2356
71 1U6R ADP 0.005695 0.43138 5.26316
72 1VJY 460 0.001117 0.48814 5.28053
73 3L8W XAN 0.0282 0.40837 5.40541
74 5DQ8 FLF 0.03579 0.40652 5.41667
75 3E9I XAH 0.01957 0.41938 5.67951
76 3JQ3 ADP 0.003257 0.40986 5.7377
77 5X8G S0N 0.006732 0.46372 5.7732
78 3SXF BK5 0.000356 0.51744 5.78512
79 2OUA AES 0.01406 0.4013 5.85106
80 1KQB FMN 0.01606 0.41546 5.99078
81 4MOB COA 0.016 0.41859 6.0241
82 4MOB ADP 0.004626 0.412 6.0241
83 4PYW ACE THR THR ALA ILE NH2 0.004828 0.44416 6.18812
84 1U1F 183 0.04891 0.41229 6.25
85 5ECP ATP 0.01373 0.43862 6.27803
86 5ECP JAA 0.0153 0.43508 6.27803
87 5ECP MET 0.0153 0.43508 6.27803
88 1KGI T4A 0.0161 0.41696 6.29921
89 2VDF OCT 0.0001546 0.45224 6.32411
90 1PJS SAH 0.01189 0.41886 6.34573
91 5UR1 YY9 0.004267 0.45584 6.43087
92 2XVD AS6 0.003338 0.4587 6.62252
93 3BXF 13P 0.01322 0.41283 6.66667
94 3BXF FBP 0.01897 0.40844 6.66667
95 1QPG MAP 0.03587 0.40014 6.74699
96 1N07 FMN 0.03879 0.40687 6.74847
97 3B82 NAD 0.02701 0.4052 6.76329
98 5MJA 7O3 0.01141 0.41199 6.88525
99 2X2M X2M 0.002919 0.45197 7.00637
100 3G08 FEE 0.04876 0.41745 7.07071
101 1N8V BDD 0.04921 0.40123 7.14286
102 4Z3X MTE 0.01414 0.45216 7.26257
103 4Z3X 4KX 0.0149 0.45216 7.26257
104 4OXI GAP 0.01648 0.41327 7.29167
105 1I8T FAD 0.04211 0.41176 7.35695
106 4DSU BZI 0.0009418 0.43179 7.40741
107 1SQL GUN 0.01095 0.40779 7.53425
108 3P2H NOO 0.002394 0.45041 7.9602
109 3TAY MN0 0.01251 0.42418 7.97546
110 4CQE CQE 0.004996 0.45944 8.27338
111 1O44 852 0.01564 0.43356 8.33333
112 3G5D 1N1 0.002714 0.48824 8.39161
113 2G30 ALA ALA PHE 0.000006513 0.55002 8.52713
114 4XIZ LPP 0.03495 0.40933 8.57143
115 4ZAD 4LU 0.01924 0.41582 8.577
116 4CNG SAH 0.03805 0.40144 9.01961
117 5LVP ATP 0.01719 0.40305 9.32476
118 5BVE 4VG 0.00292 0.49034 9.41828
119 1BC5 ACE ASN TRP GLU THR PHE 0.0004756 0.47239 9.66543
120 4DS0 A2G GAL NAG FUC 0.009047 0.40552 9.81595
121 5L83 ASP TRP GLU ILE VAL 0.01208 0.40854 9.82143
122 2BVE PH5 0.009015 0.40715 10.084
123 2J9D ADP 0.02342 0.40536 10.084
124 2J9D AMP 0.02282 0.40076 10.084
125 5FLJ QUE 0.01812 0.41114 10.2151
126 5A89 FMN 0.01332 0.44121 10.2564
127 5A89 ADP 0.01332 0.44121 10.2564
128 3JU6 ANP 0.004026 0.4242 10.2703
129 5LYH 7B8 0.02094 0.42022 10.3627
130 4N1T 2GD 0.01088 0.43666 10.6918
131 1GT4 UNA 0.008493 0.42056 10.6918
132 4CO3 ATP 0.03266 0.40497 10.7143
133 3ESS 18N 0.008078 0.41345 10.8696
134 2I0D MUT 0.01027 0.46205 11.1111
135 1JJE BYS 0.01186 0.41892 11.2613
136 4RGQ 13P 0.02209 0.42536 11.6848
137 4TW7 37K 0.01236 0.42593 11.7188
138 4YEF 4CQ 0.01799 0.42375 12.3596
139 2GU8 796 0.0153 0.44605 15
140 2WEI VGG 0.008965 0.41724 15.331
141 4X6F 3XU 0.04581 0.40884 16.1905
142 1CLU DBG 0.01454 0.4382 18.6747
143 5F6U 5VK 0.0006652 0.4129 20.3822
144 3H0L ADP 0.001503 0.43534 27.6596
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