Receptor
PDB id Resolution Class Description Source Keywords
2VBQ 2 Å EC: 2.3.1.82 STRUCTURE OF AAC(6')-IY IN COMPLEX WITH BISUBSTRATE ANALOG C MONOMETHYL-ACETYLNEAMINE. SALMONELLA CHOLERAESUIS AMINOGLYCOSIDE ACETYLTRANSFERASE DRUG RESISTANCE BISUBSTRINHIBITOR TRANSFERASE
Ref.: KINETIC AND STRUCTURAL ANALYSIS OF BISUBSTRATE INHI THE SALMONELLA ENTERICA AMINOGLYCOSIDE 6'-N-ACETYLTRANSFERASE. BIOCHEMISTRY V. 47 579 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BSJ A:1000;
B:1146;
Valid;
Valid;
none;
none;
Ki < 41 uM
1141.92 C36 H62 N11 O23 P3 S CC(C)...
GOL A:1002;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NI A:1001;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VBQ 2 Å EC: 2.3.1.82 STRUCTURE OF AAC(6')-IY IN COMPLEX WITH BISUBSTRATE ANALOG C MONOMETHYL-ACETYLNEAMINE. SALMONELLA CHOLERAESUIS AMINOGLYCOSIDE ACETYLTRANSFERASE DRUG RESISTANCE BISUBSTRINHIBITOR TRANSFERASE
Ref.: KINETIC AND STRUCTURAL ANALYSIS OF BISUBSTRATE INHI THE SALMONELLA ENTERICA AMINOGLYCOSIDE 6'-N-ACETYLTRANSFERASE. BIOCHEMISTRY V. 47 579 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2VBQ Ki < 41 uM BSJ C36 H62 N11 O23 P3 S CC(C)(CO[P....
2 1S3Z - RIO C17 H34 N4 O10 C1[C@H]([C....
3 1S5K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2VBQ Ki < 41 uM BSJ C36 H62 N11 O23 P3 S CC(C)(CO[P....
2 1S3Z - RIO C17 H34 N4 O10 C1[C@H]([C....
3 1S5K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2VBQ Ki < 41 uM BSJ C36 H62 N11 O23 P3 S CC(C)(CO[P....
2 1S3Z - RIO C17 H34 N4 O10 C1[C@H]([C....
3 1S5K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BSJ; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 BSJ 1 1
2 CAO 0.60119 0.913979
3 COS 0.60119 0.923913
4 DCA 0.6 0.902174
5 1GZ 0.6 0.913979
6 FYN 0.596491 0.944444
7 ACO 0.594118 0.913979
8 SOP 0.593023 0.945055
9 COA 0.592814 0.944444
10 0T1 0.592814 0.923077
11 A1S 0.591954 0.945055
12 30N 0.591716 0.867347
13 HAX 0.590643 0.903226
14 ETB 0.590361 0.870968
15 CMC 0.589595 0.966667
16 SCO 0.588235 0.944444
17 4CA 0.587571 0.956044
18 3KK 0.587209 0.923913
19 SCA 0.585227 0.945055
20 FAM 0.584795 0.903226
21 COK 0.583815 0.923913
22 OXK 0.583815 0.945055
23 4CO 0.583333 0.956044
24 1HE 0.582857 0.924731
25 AMX 0.582353 0.933333
26 COF 0.581921 0.924731
27 1VU 0.58046 0.913979
28 CO6 0.58046 0.923913
29 01A 0.58011 0.925532
30 COO 0.579545 0.923913
31 CMX 0.578947 0.944444
32 2MC 0.577143 0.885417
33 SCD 0.577143 0.944444
34 2CP 0.576271 0.956044
35 FCX 0.575581 0.913979
36 CA6 0.574713 0.86
37 MCD 0.574713 0.923913
38 0FQ 0.574586 0.966667
39 3HC 0.573864 0.934066
40 MLC 0.573864 0.945055
41 BCO 0.573864 0.923913
42 IVC 0.573864 0.934066
43 4KX 0.57377 0.914894
44 IRC 0.573034 0.934066
45 KFV 0.573034 0.887755
46 3CP 0.573034 0.966667
47 TGC 0.572222 0.956044
48 MCA 0.570621 0.934783
49 CAA 0.570621 0.934066
50 BCA 0.569832 0.934783
51 1CZ 0.569061 0.934783
52 1CV 0.568306 0.945055
53 MC4 0.567416 0.876289
54 YXS 0.567416 0.841584
55 YXR 0.567416 0.841584
56 GRA 0.566667 0.945055
57 HXC 0.566667 0.904255
58 KGP 0.565714 0.841584
59 YZS 0.565714 0.841584
60 BYC 0.564246 0.945055
61 HGG 0.564246 0.945055
62 COW 0.564246 0.934783
63 2KQ 0.564246 0.924731
64 0ET 0.562842 0.924731
65 NMX 0.5625 0.876289
66 FAQ 0.561111 0.945055
67 CIC 0.56044 0.966667
68 CAJ 0.559322 0.923913
69 KGJ 0.55618 0.886598
70 CA8 0.555556 0.86
71 YE1 0.553073 0.934066
72 SO5 0.553073 0.851485
73 LCV 0.553073 0.851485
74 CO8 0.551913 0.904255
75 2NE 0.551913 0.924731
76 WCA 0.551351 0.924731
77 CS8 0.551351 0.914894
78 DAK 0.550802 0.935484
79 01K 0.549738 0.945055
80 ST9 0.548913 0.904255
81 5F9 0.548913 0.904255
82 UCC 0.548913 0.904255
83 DCC 0.548913 0.904255
84 MYA 0.548913 0.904255
85 MFK 0.548913 0.904255
86 UOQ 0.548387 0.924731
87 NHW 0.548387 0.924731
88 NHM 0.548387 0.924731
89 HDC 0.548387 0.904255
90 8Z2 0.547872 0.894737
91 KGA 0.546961 0.896907
92 HFQ 0.545455 0.945652
93 MRS 0.545455 0.904255
94 MRR 0.545455 0.904255
95 1HA 0.544503 0.924731
96 S0N 0.543478 0.945055
97 J5H 0.542553 0.945055
98 COT 0.53886 0.966667
99 YNC 0.534392 0.913979
100 NHQ 0.534031 0.955556
101 CA3 0.533333 0.966667
102 F8G 0.530928 0.90625
103 N9V 0.526882 0.893617
104 CA5 0.52 0.925532
105 93P 0.517413 0.977778
106 UCA 0.517413 0.924731
107 OXT 0.507109 0.886598
108 93M 0.504854 0.977778
109 COD 0.50289 0.933333
110 CCQ 0.502645 0.905263
111 7L1 0.491713 0.913979
112 CO7 0.486631 0.923913
113 4BN 0.481481 0.886598
114 5TW 0.481481 0.886598
115 JBT 0.477273 0.927083
116 COA FLC 0.459016 0.912088
117 ASP ASP ASP ILE CMC NH2 0.451923 0.923913
118 HMG 0.441624 0.913043
119 COA PLM 0.43 0.873684
120 PLM COA 0.43 0.873684
121 PAP 0.416149 0.766667
122 ACE SER ASP ALY THR NH2 COA 0.415179 0.923913
123 0WD 0.405405 0.765957
124 RFC 0.400966 0.924731
125 SFC 0.400966 0.924731
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VBQ; Ligand: BSJ; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 2vbq.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1NU4 MLA None
3 1NU4 MLA None
4 2WPX ACO 7.27273
5 2WPW ACO 10.9091
6 2WPW ACO 10.9091
Pocket No.: 2; Query (leader) PDB : 2VBQ; Ligand: BSJ; 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: 2vbq.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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