Receptor
PDB id Resolution Class Description Source Keywords
4DQ2 2.5 Å EC: 6.3.4.15 STRUCTURE OF STAPHYLOCOCCUS AUREUS BIOTIN PROTEIN LIGASE IN WITH BIOTINOL-5'-AMP STAPHYLOCOCCUS AUREUS DNA BINDING DOMAIN METABOLISM BIOTIN LIGATE LIGASE
Ref.: SELECTIVE INHIBITION OF BIOTIN PROTEIN LIGASE FROM STAPHYLOCOCCUS AUREUS. J.BIOL.CHEM. V. 287 17823 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTX A:500;
Valid;
none;
Ki = 0.03 uM
559.533 C20 H30 N7 O8 P S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DQ2 2.5 Å EC: 6.3.4.15 STRUCTURE OF STAPHYLOCOCCUS AUREUS BIOTIN PROTEIN LIGASE IN WITH BIOTINOL-5'-AMP STAPHYLOCOCCUS AUREUS DNA BINDING DOMAIN METABOLISM BIOTIN LIGATE LIGASE
Ref.: SELECTIVE INHIBITION OF BIOTIN PROTEIN LIGASE FROM STAPHYLOCOCCUS AUREUS. J.BIOL.CHEM. V. 287 17823 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6NDL Ki = 0.065 uM BQX C19 H30 N10 O4 S2 c1nc(c2c(n....
2 4DQ2 Ki = 0.03 uM BTX C20 H30 N7 O8 P S c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6NDL Ki = 0.065 uM BQX C19 H30 N10 O4 S2 c1nc(c2c(n....
2 4DQ2 Ki = 0.03 uM BTX C20 H30 N7 O8 P S c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6NDL Ki = 0.065 uM BQX C19 H30 N10 O4 S2 c1nc(c2c(n....
2 4DQ2 Ki = 0.03 uM BTX C20 H30 N7 O8 P S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BTX; Similar ligands found: 198
No: Ligand ECFP6 Tc MDL keys Tc
1 BTX 1 1
2 BT5 0.782609 0.987805
3 5SV 0.651376 0.825581
4 BS5 0.603175 0.836957
5 PRX 0.583333 0.821429
6 A2D 0.561905 0.819277
7 50T 0.559633 0.809524
8 ANP 0.539823 0.821429
9 BA3 0.537037 0.819277
10 ADP 0.53211 0.841463
11 AP5 0.53211 0.819277
12 B4P 0.53211 0.819277
13 594 0.529412 0.831579
14 1ZZ 0.528926 0.83908
15 AN2 0.527273 0.831325
16 AT4 0.527273 0.855422
17 AR6 0.526786 0.819277
18 APR 0.526786 0.819277
19 M33 0.522523 0.809524
20 CA0 0.522523 0.821429
21 ADX 0.522523 0.766667
22 AGS 0.522124 0.845238
23 A3R 0.521008 0.857143
24 A 0.518868 0.839506
25 AMP 0.518868 0.839506
26 KG4 0.517857 0.821429
27 ACP 0.517857 0.843373
28 HEJ 0.517857 0.841463
29 ATP 0.517857 0.841463
30 ATF 0.517241 0.811765
31 BIS 0.516393 0.835294
32 44L 0.514706 0.802083
33 5FA 0.513274 0.841463
34 AQP 0.513274 0.841463
35 AD9 0.508772 0.821429
36 A1R 0.508333 0.857143
37 WAQ 0.508197 0.902439
38 45A 0.504587 0.797619
39 ABM 0.504587 0.797619
40 8LQ 0.504202 0.833333
41 QA7 0.504202 0.802326
42 A22 0.504202 0.831325
43 JNT 0.504132 0.843373
44 LAQ 0.503876 0.904762
45 590 0.5 0.842105
46 AMP MG 0.5 0.804878
47 ACQ 0.5 0.843373
48 HQG 0.495798 0.831325
49 5AL 0.495726 0.831325
50 8LE 0.495726 0.802326
51 AU1 0.495575 0.821429
52 A12 0.495495 0.855422
53 AP2 0.495495 0.855422
54 TXA 0.491935 0.811765
55 AHX 0.491803 0.825581
56 44Q 0.489051 0.846154
57 OAD 0.487805 0.821429
58 9X8 0.487805 0.823529
59 25A 0.487603 0.841463
60 8QN 0.487603 0.831325
61 8LH 0.487395 0.811765
62 SRP 0.487395 0.855422
63 6YZ 0.487395 0.843373
64 ADP BEF 0.486726 0.817073
65 ADP MG 0.486726 0.817073
66 SRA 0.486239 0.843373
67 44M 0.486111 0.802083
68 PR8 0.483871 0.892857
69 LAD 0.483871 0.880952
70 AMO 0.483607 0.855422
71 4AD 0.483607 0.845238
72 PAJ 0.483607 0.775281
73 OMR 0.481203 0.829545
74 KMQ 0.480315 0.790698
75 3OD 0.48 0.821429
76 FYA 0.48 0.853659
77 NB8 0.48 0.825581
78 DLL 0.479675 0.831325
79 MAP 0.479339 0.802326
80 44N 0.478873 0.851064
81 4UU 0.476923 0.802326
82 OZV 0.47541 0.841463
83 OOB 0.47541 0.831325
84 TAT 0.474576 0.855422
85 T99 0.474576 0.855422
86 APC 0.474138 0.855422
87 NAI 0.473684 0.793103
88 GTA 0.473282 0.777778
89 ADQ 0.471545 0.8
90 V2G 0.470588 0.847059
91 RBY 0.470085 0.833333
92 ADV 0.470085 0.833333
93 PTJ 0.468254 0.804598
94 00A 0.467742 0.793103
95 ANP MG 0.466667 0.809524
96 XAH 0.465116 0.860465
97 25L 0.464567 0.831325
98 MYR AMP 0.464567 0.818182
99 3UK 0.464 0.821429
100 GAP 0.462185 0.8
101 4UV 0.461538 0.802326
102 9SN 0.460938 0.784091
103 SON 0.46087 0.878049
104 B5V 0.460317 0.811765
105 G3A 0.458015 0.804598
106 ADP PO3 0.457627 0.817073
107 APC MG 0.457627 0.819277
108 ATP MG 0.457627 0.817073
109 B5M 0.457364 0.802326
110 B5Y 0.457364 0.802326
111 ME8 0.456693 0.83908
112 AP0 0.455882 0.764045
113 48N 0.455224 0.804598
114 YLP 0.455224 0.862069
115 GA7 0.454545 0.790698
116 AFH 0.454545 0.775281
117 G5P 0.454545 0.804598
118 7MD 0.454545 0.860465
119 BEF ADP 0.453782 0.797619
120 A4P 0.452555 0.763441
121 4UW 0.451852 0.775281
122 6V0 0.451852 0.784091
123 NAX 0.451852 0.827586
124 9ZA 0.451613 0.813953
125 9ZD 0.451613 0.813953
126 44K 0.45 0.769231
127 TXE 0.448529 0.813953
128 TYM 0.448529 0.855422
129 FA5 0.446154 0.855422
130 T5A 0.446043 0.840909
131 ADJ 0.446043 0.808989
132 JB6 0.445312 0.879518
133 YLB 0.445255 0.862069
134 YLC 0.445255 0.860465
135 LPA AMP 0.444444 0.882353
136 44O 0.444444 0.821053
137 BQX 0.444444 0.728261
138 DAL AMP 0.443548 0.809524
139 AYB 0.442857 0.852273
140 ALF ADP 0.442623 0.761364
141 VO4 ADP 0.442623 0.821429
142 YLY 0.441379 0.852273
143 DND 0.441176 0.811765
144 UP5 0.441176 0.823529
145 TXD 0.441176 0.813953
146 DQV 0.440298 0.831325
147 LMS 0.4375 0.747253
148 COD 0.43662 0.853933
149 YLA 0.435714 0.862069
150 139 0.435714 0.848837
151 UPA 0.434783 0.813953
152 7MC 0.434783 0.840909
153 4TC 0.434783 0.825581
154 L3W 0.434783 0.811765
155 CNA 0.432624 0.833333
156 N0B 0.432432 0.862069
157 NA7 0.429688 0.878049
158 F2R 0.429577 0.840909
159 AMP DBH 0.428571 0.758621
160 IOT 0.428571 0.873563
161 H1Q 0.428571 0.785714
162 D4F 0.428571 0.83908
163 5AS 0.42735 0.726316
164 NAD 0.426573 0.831325
165 ARG AMP 0.422222 0.829545
166 80F 0.42069 0.820225
167 TAD 0.419118 0.880952
168 ADP BMA 0.418605 0.77907
169 G5A 0.418033 0.763441
170 AOC 0.417391 0.714286
171 44R 0.417266 0.784946
172 2A5 0.413223 0.843373
173 A2R 0.412698 0.831325
174 AR6 AR6 0.411765 0.797619
175 A3D 0.410959 0.821429
176 ATR 0.409836 0.817073
177 8X1 0.409449 0.757895
178 TSB 0.409449 0.741935
179 6RE 0.408696 0.724138
180 A4D 0.407407 0.710843
181 AF3 ADP 3PG 0.407143 0.775281
182 AVV 0.40625 0.825581
183 AHZ 0.405797 0.818182
184 RAB 0.40566 0.710843
185 XYA 0.40566 0.710843
186 ADN 0.40566 0.710843
187 SSA 0.404762 0.763441
188 P5A 0.40458 0.806452
189 NAD TDB 0.404255 0.819277
190 NAD IBO 0.404255 0.819277
191 DZD 0.40411 0.837209
192 38V 0.403974 0.818182
193 ATP A A A 0.402985 0.807229
194 ATP A 0.402985 0.807229
195 54H 0.401575 0.734043
196 VMS 0.401575 0.734043
197 52H 0.401575 0.726316
198 FB0 0.401274 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: BTX; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DQ2; Ligand: BTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4dq2.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DQ2; Ligand: BTX; 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: 4dq2.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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