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Receptor
PDB id Resolution Class Description Source Keywords
1WPY 1.6 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF BIOTIN-(ACETYL-COA-CARBOXYLASE) LIGASE PYROCOCCUS HORIKOSHII OT3 IN COMPLEX WITH BIOTIN PYROCOCCUS HORIKOSHII BIOTIN DIMER STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI LIGASE
Ref.: CRYSTAL STRUCTURES OF BIOTIN PROTEIN LIGASE FROM PY HORIKOSHII OT3 AND ITS COMPLEXES: STRUCTURAL BASIS ACTIVATION J.MOL.BIOL. V. 353 322 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:1301;
B:1302;
Valid;
Valid;
none;
none;
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244.311 C10 H16 N2 O3 S C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WPY 1.6 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF BIOTIN-(ACETYL-COA-CARBOXYLASE) LIGASE PYROCOCCUS HORIKOSHII OT3 IN COMPLEX WITH BIOTIN PYROCOCCUS HORIKOSHII BIOTIN DIMER STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI LIGASE
Ref.: CRYSTAL STRUCTURES OF BIOTIN PROTEIN LIGASE FROM PY HORIKOSHII OT3 AND ITS COMPLEXES: STRUCTURAL BASIS ACTIVATION J.MOL.BIOL. V. 353 322 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1WPY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 2EJF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
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 1WPY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 2EJF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
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 1WPY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 2EJF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTQ 1 1
2 BTN 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 BNI 0.554054 0.656716
11 41M 0.554054 0.830189
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WPY; Ligand: BTN; Similar sites found with APoc: 292
This union binding pocket(no: 1) in the query (biounit: 1wpy.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 2NU5 NAG None
3 2GUC MAN None
4 2GUD MAN None
5 3QH2 3NM None
6 2HYQ MAN MAN None
7 3UW5 MAA CHG PRO 0DQ None
8 2HYR BGC GLC None
9 2GUD BMA None
10 5N2F 8HW None
11 2NUO BGC None
12 3BY8 MLT None
13 5NIU 8YZ None
14 4CQK PIO None
15 3NIM ARG ARG ALA ALA None
16 5EJL C2E 1.2766
17 2CIX CEJ 1.2766
18 3IAL PR8 1.2766
19 2GTF P1R 1.66667
20 6EWZ APC 1.70213
21 1VJ7 GPX 1.70213
22 3JQ3 ADP 1.70213
23 1WUU GLA 1.70213
24 5A9A UTP 1.70213
25 3W6X HZP 1.74672
26 1SBR VIB 2
27 1SZ2 BGC 2.12766
28 4J0Q GDP 2.12766
29 4L77 CNL 2.12766
30 1UJ5 5RP 2.20264
31 4HIA FMN 2.27273
32 1HFU NAG NDG 2.55319
33 5YJS SAL 2.55319
34 2RDE C2E 2.55319
35 2PNC CLU 2.55319
36 3DUV KDO 2.55319
37 4JZ8 CIT 2.55319
38 1VRP ADP 2.55319
39 2RCU BUJ 2.55319
40 1A5Z FBP 2.55319
41 3JU6 ANP 2.55319
42 1LVW TYD 2.55319
43 4QS9 BGC 2.55319
44 4NOS H2B 2.55319
45 2X1L MET 2.55319
46 5XSS XYP 2.55319
47 1C3V PDC 2.55319
48 3KYG 5GP 5GP 2.64317
49 4RT1 C2E 2.67857
50 1UI0 URA 2.92683
51 6F5W KG1 2.97872
52 5NXX 3Q7 2.97872
53 5EYY MDM 2.97872
54 4YRI 4JH 2.97872
55 1CZA G6P 2.97872
56 5EW9 5VC 2.97872
57 6GW4 CHO 2.97872
58 4HWT 1B2 2.97872
59 4I9B NAD 2.97872
60 5N9X THR 2.97872
61 4TS1 TYR 2.97872
62 3NZ1 3NY 2.97872
63 2Q1A 2KT 2.97872
64 1CZA GLC 2.97872
65 2VDF OCT 2.97872
66 1ZY5 ANP 2.97872
67 2GVJ DGB 2.97872
68 4IEN GDP 3.06748
69 2JBH 5GP 3.11111
70 1O8B ABF 3.19635
71 5F90 GLA GAL BGC 5VQ 3.20513
72 4RYV ZEA 3.22581
73 2WLG SOP 3.25581
74 5O3Q CMP 3.33333
75 2J9D AMP 3.36134
76 3AB4 THR 3.37079
77 3AB4 LYS 3.37079
78 4RF7 ARG 3.40426
79 1F9V ADP 3.40426
80 2GN3 MAN 3.40426
81 2GN3 MMA 3.40426
82 1OFL NGK GCD 3.40426
83 2GNM MAN 3.40426
84 2GMM MAN MAN 3.40426
85 4CS4 AXZ 3.40426
86 2GNB MAN 3.40426
87 2PHU MAN MAN 3.40426
88 2GND MAN 3.40426
89 5W75 SUC 3.40426
90 1Q8V MAN MAN 3.40426
91 1UKG MMA 3.40426
92 2PHF MAN MAN 3.40426
93 1Q8V MAN MAN MAN 3.40426
94 4CS4 ANP 3.40426
95 2PHR MAN MAN 3.40426
96 2PHW MAN MAN 3.40426
97 5TV6 PML 3.40426
98 1Q8P MAN MMA 3.40426
99 1Q8S MAN MMA 3.40426
100 2PHX MAN MAN 3.40426
101 3VOT ADP 3.40426
102 2GMP NAG MAN 3.40426
103 1Q8Q MAN MMA 3.40426
104 4F8L AES 3.44828
105 1QKQ MAN 3.52113
106 5AN1 GSH 3.65297
107 4WOE ADP 3.82979
108 5JJU AMP 3.82979
109 2BO4 FLC 3.82979
110 1SDW IYT 3.82979
111 1AX2 NDG GAL 3.82979
112 2X65 M1P 3.82979
113 2I4O ATP 3.82979
114 5VKM GAL SIA 3.82979
115 5D9G GLU ASN LEU TYR PHE GLN 3.82979
116 3T1A 5MA 3.82979
117 3VOZ 04A 3.82979
118 6BXO SAH 3.82979
119 2BKX F6R 3.82979
120 4C1K PEP 3.82979
121 1J2Z SOG 3.82979
122 6DZN AE3 3.9823
123 4WUJ FMN 4.08163
124 6E8I PTR 4.14201
125 5OCG 9R5 4.2328
126 1G51 AMP 4.25532
127 5BSH PRO 4.25532
128 2WKQ FMN 4.25532
129 5FPE 3TR 4.25532
130 3T4L ZEA 4.25532
131 3G1Z AMP 4.25532
132 5TVF CGQ 4.25532
133 4EES FMN 4.34783
134 4SGA ACE PRO ALA PRO PHE 4.41989
135 5F6U 5VK 4.4586
136 4YEF 4CQ 4.49438
137 5HWV MBN 4.61538
138 2Z6D FMN 4.61538
139 6FA4 D1W 4.62428
140 2P0D I3P 4.65116
141 3OQJ 3CX 4.66926
142 5L2R MLA 4.68085
143 3QSB 743 4.68085
144 4GDX GLU 4.68085
145 2NCD ADP 4.68085
146 2D24 XYS XYS 4.68085
147 1GPM AMP 4.68085
148 3ACL 3F1 4.68085
149 3JZ0 CLY 4.68085
150 4K55 H6P 4.83871
151 5CPR 539 5.10638
152 3GTD MLI 5.10638
153 5J75 6GQ 5.10638
154 2CUN 3PG 5.10638
155 3REU ATP 5.10638
156 1BW9 PPY 5.10638
157 2Z48 A2G 5.10638
158 2J5B TYE 5.10638
159 3RF4 FUN 5.17241
160 1QY1 PRZ 5.17241
161 1Z0N BCD 5.20833
162 3LQV ADE 5.21739
163 5XLY C2E 5.26316
164 6E2B PT7 5.26316
165 3UW4 MAA CHG PRO 0DQ 5.43478
166 1N9L FMN 5.50459
167 3ZJX BOG 5.53191
168 4ZNO SUC 5.53191
169 3WWX DIA 5.53191
170 2POC UD1 5.53191
171 3E9I XAH 5.53191
172 1FNZ A2G 5.53191
173 5F7R GLC GLC 5.53191
174 1C3X 8IG 5.53191
175 3CBC DBS 5.55556
176 5LXT GTP 5.59441
177 3VY6 BGC BGC 5.67376
178 3A7R LAQ 5.95745
179 3BP1 GUN 5.95745
180 5X8G S0N 5.95745
181 1NE7 AGP 5.95745
182 2CZL TLA 5.95745
183 1UWK NAD 5.95745
184 1UWK URO 5.95745
185 1V3S ATP 6.03448
186 1VBO MAN 6.04027
187 5FUI APY 6.06061
188 5M37 9SZ 6.08696
189 1UYY BGC BGC 6.10687
190 3CM2 X23 6.15385
191 2V0U FMN 6.16438
192 3IWJ NAD 6.38298
193 2X61 CH 6.38298
194 3CQ5 PMP 6.38298
195 3A75 GLU 6.38298
196 2YKL NLD 6.60377
197 2BS5 BGC GAL FUC 6.66667
198 4MOB ADP 6.80851
199 2E5A LAQ 6.80851
200 4H2X G5A 6.80851
201 6HKE LMR 6.80851
202 6HKE MLT 6.80851
203 4NS3 NAD 6.80851
204 5DJT FMN 6.89655
205 5EFW FMN 6.89655
206 3GD8 GOL 7.17489
207 3FXU TSU 7.21311
208 1I1E DM2 7.23404
209 5MRH Q9Z 7.23404
210 5C83 4YN 7.27273
211 1F5F DHT 7.31707
212 3KYF 5GP 5GP 7.35931
213 4LO2 GAL BGC 7.48299
214 5AHW CMP 7.48299
215 3SAO DBH 7.5
216 2QX0 PH2 7.54717
217 2Z3U CRR 7.65957
218 1YFS ALA 7.65957
219 2WME NAP 7.65957
220 4G9N NGA 7.69231
221 3QXV MTX 7.93651
222 4RKX 3S9 8.04598
223 2W5P CL8 8.05369
224 5G48 1FL 8.08511
225 4OE4 NAD 8.08511
226 5N5U 7N8 8.08511
227 1C3M MAN MAN 8.16327
228 1LES GLC FRU 8.28729
229 1KNM LAT 8.46154
230 2ZQO NGA 8.46154
231 6FOG OXL 8.48214
232 5KJW 53C 8.51064
233 1RYD GLC 8.51064
234 4YVN EBS 8.51064
235 1E1O LYS 8.51064
236 4KBA 1QM 8.51064
237 2IU8 PLM 8.51064
238 5T8U LPA 8.51064
239 1KGI T4A 8.66142
240 43CA NPO 8.84956
241 3DLG GWE 8.93617
242 1OFS SUC 9.09091
243 5LUN OGA 9.3617
244 4A34 FUL 9.52381
245 6GNO XDI 9.62963
246 5Y4R C2E 9.78723
247 1LSH PLD 9.78723
248 4Y4V DAL 9.78723
249 4FE2 AIR 9.78723
250 4DDY DN6 9.78723
251 6CWH 6LA 9.89011
252 2XG5 EC5 10.0917
253 2XG5 EC2 10.0917
254 5M6N 7H9 10.1695
255 2QHS OCA 10.2128
256 2BQP GLC 10.2564
257 1FUT 2GP 10.3774
258 4MTI 2DX 10.4348
259 1I7M CG 10.4478
260 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 10.5263
261 1XXR MAN 10.559
262 3VM7 GLC 10.6383
263 3H0L ADP 10.6383
264 1NAA 6FA 10.6383
265 1ZGS XMM 10.6383
266 3WLV AZA 10.6383
267 4XMF HSM 10.8696
268 5DYO FLU 11.0092
269 5CIC 51R 11.1111
270 2QHV OC9 11.4286
271 5TZO 7V7 11.7021
272 2AGC DAO 11.7284
273 4Y7U 491 12.1212
274 1P0Z FLC 12.2137
275 6GVZ CHO 12.3404
276 4RD0 GDP 12.3404
277 5DKK FMN 12.4138
278 2G30 ALA ALA PHE 12.766
279 5VM6 9EG 13.8686
280 1HE1 AF3 14.2045
281 1GT4 UNA 14.4654
282 1IXE COA 16.5957
283 2CJU PHX 17.6991
284 3RLF MAL 18.7234
285 4R38 RBF 20
286 3I7V B4P 20.8955
287 2ART LPA AMP 21.7021
288 2VL1 GLY GLY 21.7021
289 5WL1 CUY 22.1277
290 5WL1 D3D 22.1277
291 2WCU FUC 25.5034
292 5DJU FMN 31.1475
Pocket No.: 2; Query (leader) PDB : 1WPY; Ligand: BTN; Similar sites found with APoc: 66
This union binding pocket(no: 2) in the query (biounit: 1wpy.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 3KIF GDL None
3 1VAY AZA 1.70213
4 3A1I UNU 2.12766
5 5H2U 1N1 2.12766
6 4L50 D8X 2.12766
7 4OWK NGA 2.17391
8 3TTZ 07N 2.52525
9 3WSG CIT 2.55319
10 5GLT BGC GAL NAG GAL 2.55319
11 1I0B PEL 2.55319
12 1WD4 AHR 2.97872
13 4NAE 1GP 3.11111
14 4M6T SAM 3.27869
15 2J9D ADP 3.36134
16 3VGL BGC 3.40426
17 2FAH GDP 3.40426
18 2GND MAN MMA 3.40426
19 2J83 BAT 3.40426
20 2DBX GLU 3.68421
21 1U9Q 186 3.72093
22 5WXU FLC 3.82979
23 1TL2 NDG 3.82979
24 2QPU QPU 3.82979
25 2QPU QPS 3.82979
26 3RWP ABQ 3.82979
27 5FUS DAO 3.82979
28 2VQ5 HBA 3.9801
29 4B9E FAH 4.25532
30 2WPB ZZI 4.25532
31 4L9I 8PR 4.68085
32 2HXW FLC 4.68085
33 2YIV YIV 5.10638
34 1C1X HFA 5.10638
35 1BW9 NAD 5.10638
36 5A89 FMN 5.12821
37 2HJ4 PNZ 5.18518
38 5XLS URA 5.53191
39 3C8E GSH 5.53191
40 4C2W ANP 5.95745
41 2CI5 HCS 5.95745
42 5W5R PYR 5.95745
43 5OQW A4E 6.29921
44 2JLD AG1 6.38298
45 5OD2 GLC 6.38298
46 2F2H XTG 6.38298
47 4FBL SPD 7.23404
48 2BOS GLA GAL GLC NBU 7.35294
49 2BOS GLA GAL GLC 7.35294
50 5TUF TDC 7.65957
51 4LO6 SIA GAL 7.89474
52 2V5E SCR 8
53 5C9P FUC 8.08511
54 3HQP FDP 8.51064
55 1WOQ BGC 8.93617
56 1JBU BEN 9.52381
57 5HV7 RBL 10.2128
58 5CX6 CDP 10.2128
59 1NAA ABL 10.6383
60 1RL4 BRR 10.6383
61 2JGV ADP 11.9149
62 6F97 FAD 12.766
63 5FQK 6NT 14.4681
64 3IWD M2T 14.7059
65 3V8S 0HD 14.8936
66 4Z24 FAD 17.0213
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