Receptor
PDB id Resolution Class Description Source Keywords
4K55 1.91 Å NON-ENZYME: OTHER STRUCTURE OF THE EXTRACELLULAR DOMAIN OF BUTYROPHILIN BTN3A1 COMPLEX WITH (E)-4-HYDROXY-3-METHYL-BUT-2-ENYL PYROPHOSPHAT HOMO SAPIENS IMMUNOGLOBULIN SUPERFAMILY SIGNALING PROTEIN
Ref.: BUTYROPHILIN 3A1 BINDS PHOSPHORYLATED ANTIGENS AND STIMULATES HUMAN GAMMA DELTA T CELLS. NAT.IMMUNOL. V. 14 908 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H6P A:201;
Valid;
none;
Kd = 0.00000145 M
262.092 C5 H12 O8 P2 C/C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K55 1.91 Å NON-ENZYME: OTHER STRUCTURE OF THE EXTRACELLULAR DOMAIN OF BUTYROPHILIN BTN3A1 COMPLEX WITH (E)-4-HYDROXY-3-METHYL-BUT-2-ENYL PYROPHOSPHAT HOMO SAPIENS IMMUNOGLOBULIN SUPERFAMILY SIGNALING PROTEIN
Ref.: BUTYROPHILIN 3A1 BINDS PHOSPHORYLATED ANTIGENS AND STIMULATES HUMAN GAMMA DELTA T CELLS. NAT.IMMUNOL. V. 14 908 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4JKW Kd = 0.0000699 M IPE C5 H12 O7 P2 CC(=C)CCO[....
2 4K55 Kd = 0.00000145 M H6P C5 H12 O8 P2 C/C(=CCO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4JKW Kd = 0.0000699 M IPE C5 H12 O7 P2 CC(=C)CCO[....
2 4K55 Kd = 0.00000145 M H6P C5 H12 O8 P2 C/C(=CCO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4JKW Kd = 0.0000699 M IPE C5 H12 O7 P2 CC(=C)CCO[....
2 4K55 Kd = 0.00000145 M H6P C5 H12 O8 P2 C/C(=CCO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H6P; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 H6P 1 1
2 DMA 0.684211 0.815789
3 10G 0.682927 0.972973
4 10E 0.682927 0.878049
5 10D 0.682927 0.894737
6 GPP 0.595745 0.804878
7 ZTP 0.54902 0.767442
8 GRG 0.54902 0.785714
9 VTP 0.54902 0.767442
10 OTP 0.54902 0.767442
11 FPP 0.54902 0.785714
12 FDF 0.527273 0.790698
13 FFF 0.440678 0.733333
14 0CN 0.422222 0.756757
15 A4S 0.41791 0.705882
16 2JA 0.416667 0.878049
17 4LR 0.414634 0.736842
18 P22 0.4 0.72973
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K55; Ligand: H6P; Similar sites found: 280
This union binding pocket(no: 1) in the query (biounit: 4k55.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GQG DCD 0.00008469 0.52564 None
2 5W10 CMP 0.000135 0.51551 None
3 1N07 FMN 0.001097 0.50116 None
4 1ULE GLA GAL NAG 0.0002246 0.47404 None
5 5A65 TPP 0.001563 0.46552 None
6 4ZTD ALA GLY ALA GLY ALA 0.0006875 0.46481 None
7 1JJE BYS 0.001466 0.46457 None
8 3ZO7 K6H 0.0009487 0.45705 None
9 1I06 TZL 0.00393 0.4456 None
10 1IS3 LAT 0.0009326 0.44538 None
11 1HXD BTN 0.007172 0.43601 None
12 2D6M LBT 0.0006557 0.43422 None
13 2C94 TSF 0.01761 0.42357 None
14 3NV3 GAL NAG MAN 0.0008845 0.42212 None
15 1GT4 UNA 0.00001009 0.42176 None
16 3VKX T3 0.006228 0.41979 None
17 4YEF 4CQ 0.03016 0.41895 None
18 1A78 TDG 0.003046 0.41694 None
19 1Y2F WAI 0.005219 0.41412 None
20 1NB9 ADP 0.03799 0.40918 None
21 1NB9 RBF 0.03799 0.40918 None
22 3G9E RO7 0.04276 0.40759 None
23 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.02498 0.40742 None
24 4YEE 4CQ 0.01071 0.40664 None
25 3JRS A8S 0.01796 0.40528 None
26 2DJH 3PD UM3 0.02395 0.40147 None
27 4Y24 TD2 0.00005538 0.52344 1.6129
28 4NG2 OHN 0.003067 0.45408 1.6129
29 3OYW TDG 0.0001152 0.44131 1.6129
30 5KO1 6UY 0.004661 0.44128 1.6129
31 1YOK P6L 0.01858 0.43224 1.6129
32 3ZZQ TRP 0.007271 0.42762 1.6129
33 3FYP PEP 0.008276 0.42238 1.6129
34 4OYA 1VE 0.0002078 0.56693 2.41935
35 1WUB OTP 0.0001038 0.56189 2.41935
36 3E7O 35F 0.0001928 0.53758 2.41935
37 5HWV MBN 0.00008969 0.51777 2.41935
38 4H2V AMP 0.0002496 0.51167 2.41935
39 4TWP AXI 0.002594 0.49234 2.41935
40 4Q0L V14 0.0008598 0.47747 2.41935
41 5OO5 UUA 0.002105 0.44924 2.41935
42 5KJW 53C 0.001081 0.4347 2.41935
43 2VQ5 HBA 0.007106 0.41243 2.41935
44 1VPV PLM 0.03279 0.40932 2.41935
45 4DQ2 BTX 0.02962 0.40534 2.41935
46 5IH9 6BF 0.03868 0.40015 2.41935
47 3Q60 ATP 0.003572 0.45107 2.96496
48 3FW4 CAQ 0.00001697 0.60273 3.22581
49 1MDC PLM 0.000008743 0.59401 3.22581
50 5W4W 9WG 0.0001921 0.5314 3.22581
51 4BKJ STI 0.0002955 0.52859 3.22581
52 4ZU4 4TG 0.0001286 0.51772 3.22581
53 4GCZ FMN 0.0001297 0.5174 3.22581
54 3CBC DBS 0.000126 0.50067 3.22581
55 5MJA 7O3 0.0003885 0.49986 3.22581
56 5JKG 6LF 0.00257 0.4797 3.22581
57 1DZK PRZ 0.0000001423 0.47093 3.22581
58 2NNQ T4B 0.01421 0.43128 3.22581
59 2FQO HYI 0.01156 0.42477 3.22581
60 1C1L GAL BGC 0.002364 0.41534 3.22581
61 2ZHL NAG GAL GAL NAG 0.0001269 0.41234 3.22581
62 3WV6 GAL GLC 0.001189 0.41089 3.22581
63 4KBA 1QM 0.0004936 0.40648 3.22581
64 3JQQ A2P 0.0466 0.40647 3.22581
65 5FBN 5WF 0.006981 0.44734 3.69004
66 5DEY 59T 0.0001398 0.56836 4.03226
67 5HES 032 0.00006482 0.553 4.03226
68 5JSP DQY 0.0006927 0.4588 4.03226
69 3OIX FMN 0.005354 0.44957 4.03226
70 2X4Z X4Z 0.003369 0.44942 4.03226
71 5N87 N66 0.00891 0.44224 4.03226
72 3GD9 GLC BGC BGC BGC 0.00003739 0.42599 4.03226
73 1I82 BGC BGC 0.0005916 0.42495 4.03226
74 2YMZ LAT 0.0006969 0.4241 4.03226
75 3WUC GLC GAL 0.009701 0.41822 4.03226
76 3PQB VGP 0.006857 0.41655 4.03226
77 1KZN CBN 0.01298 0.40876 4.03226
78 3AMN CBK 0.03842 0.40796 4.03226
79 3AMN CBI 0.03842 0.40796 4.03226
80 4QDC ASD 0.01976 0.40769 4.03226
81 5TPV TYD 0.01288 0.40433 4.03226
82 3L5R 47X 0.007836 0.47354 4.09836
83 3R5J ACE ALA ASP VAL ALA ASA 0.02544 0.40406 4.46429
84 5UIU 8CG 0.03006 0.4119 4.64396
85 5BVE 4VG 0.000243 0.54023 4.83871
86 3SAO DBH 0.00002136 0.53564 4.83871
87 5MBC FMN 0.000188 0.52226 4.83871
88 3JU6 ANP 0.00009208 0.52203 4.83871
89 3DLG GWE 0.001793 0.51843 4.83871
90 3T1A 5MA 0.0003602 0.51805 4.83871
91 1Y0G 8PP 0.0009143 0.51436 4.83871
92 5H9Y BGC BGC BGC BGC 0.0002009 0.50161 4.83871
93 4QJP V1F 0.0008612 0.47696 4.83871
94 2GJ5 VD3 0.007124 0.44826 4.83871
95 4QYN RTL 0.008402 0.44538 4.83871
96 5VFC 9BA 0.007558 0.43619 4.83871
97 3QP8 HL0 0.004958 0.43179 4.83871
98 1KEW NAD 0.03332 0.42434 4.83871
99 5FQK 6NT 0.003785 0.41782 4.83871
100 1YFS ALA 0.005236 0.41667 4.83871
101 3ZJX BOG 0.001104 0.4154 4.83871
102 2IXC TRH 0.01063 0.41377 4.83871
103 4KYS VIB 0.001038 0.40545 4.83871
104 2IRY DGT 0.01757 0.40243 4.83871
105 4XYM A12 0.01975 0.41411 5.38793
106 1M15 ADP 0.00002876 0.59543 5.64516
107 1M15 ARG 0.00002876 0.59543 5.64516
108 5EW9 5VC 0.0003208 0.56214 5.64516
109 5MZI FYK 0.0005961 0.52625 5.64516
110 5MZI FAD 0.0005788 0.52625 5.64516
111 5VNF VAL THR SER VAL VAL 0.0001763 0.50487 5.64516
112 1VRP ADP 0.0009214 0.48104 5.64516
113 5UGH 8AJ 0.001533 0.47674 5.64516
114 5DQ8 FLF 0.0007803 0.47648 5.64516
115 4ZLU 4PW 0.002928 0.47208 5.64516
116 4ZLU ADP 0.002928 0.47208 5.64516
117 1UMZ BGC BGC XYS BGC XYS GAL 0.001251 0.46643 5.64516
118 5G3U ITW 0.02642 0.41835 5.64516
119 4BG4 ADP 0.00001363 0.409 5.64516
120 3B6R ADP 0.00005889 0.40138 5.64516
121 1IDA 0PO 0.02807 0.41322 6.06061
122 2QL9 CIT 0.002283 0.42119 6.18557
123 1QKQ MAN 0.000002077 0.58069 6.45161
124 4PFC 2QX 0.0002586 0.53031 6.45161
125 5HCY 60D 0.0002396 0.52241 6.45161
126 4USF 6UI 0.0005105 0.50714 6.45161
127 5H2U 1N1 0.000567 0.49419 6.45161
128 5T7I LAT NAG GAL 0.00008564 0.45682 6.45161
129 4MO4 ACP 0.008362 0.45003 6.45161
130 4DE9 VTP 0.005172 0.44906 6.45161
131 4MOB ADP 0.0003342 0.43449 6.45161
132 4GID 0GH 0.04513 0.43129 6.45161
133 1Y52 BTN 0.02966 0.42352 6.45161
134 2WT2 GAL NAG GAL NAG GAL NAG 0.006803 0.42237 6.45161
135 1ZNY GDP 0.004436 0.4139 6.45161
136 5H9P TD2 0.002211 0.45045 6.96203
137 5NCF 8T5 0.003903 0.43147 7.07965
138 4WOE ADP 0.000009301 0.61307 7.25806
139 1OUK 084 0.001486 0.52841 7.25806
140 3OV6 MK0 0.0004913 0.5162 7.25806
141 1VJY 460 0.0005913 0.50957 7.25806
142 5XDT ZI7 0.00237 0.47453 7.25806
143 2GU8 796 0.003722 0.4716 7.25806
144 5UR1 YY9 0.004512 0.47134 7.25806
145 5EOB 5QQ 0.003397 0.47107 7.25806
146 4ASE AV9 0.00257 0.46803 7.25806
147 2P5B OGA 0.004239 0.45036 7.25806
148 2Q8E OGA 0.002741 0.44972 7.25806
149 2YNE YNE 0.01648 0.4482 7.25806
150 2YNE NHW 0.01648 0.4482 7.25806
151 4FFG 0U8 0.002224 0.44536 7.25806
152 5XDT MB3 0.01094 0.43445 7.25806
153 4OPC FDA 0.0278 0.42851 7.25806
154 4UWJ 7L5 0.02675 0.42493 7.25806
155 4UWJ MYA 0.02675 0.42493 7.25806
156 5ISY NAD 0.008982 0.42041 7.25806
157 3TYZ XHP 0.02388 0.41336 7.25806
158 3TYZ PAB 0.02667 0.41336 7.25806
159 1IGW PYR 0.002056 0.40956 7.25806
160 1SLT NDG GAL 0.004907 0.40413 7.25806
161 1N5S ADL 0.0000855 0.40104 7.25806
162 1DMY AZM 0.01375 0.40025 7.25806
163 1NCQ W11 0.00004378 0.55897 7.35294
164 3FW9 SLX 0.00002854 0.55831 8.06452
165 4BVA T3 0.0001164 0.54852 8.06452
166 4ZSI 4R1 0.0002116 0.50809 8.06452
167 4U0I 0LI 0.00123 0.49255 8.06452
168 4ZSI GLP 0.001168 0.47788 8.06452
169 3IES M24 0.0089 0.44039 8.06452
170 4D06 NAR 0.007046 0.4328 8.06452
171 3E9I XAH 0.01335 0.42916 8.06452
172 2V77 PAY 0.009439 0.42792 8.06452
173 4ZSD 7I6 0.02872 0.40501 8.06452
174 1RYA GDP 0.03075 0.40435 8.75
175 1QY1 PRZ 0.000000194 0.70163 8.87097
176 5VC5 96M 0.0001351 0.53706 8.87097
177 5BYZ 4WE 0.001548 0.47371 8.87097
178 1ZM1 BGC BGC BGC 0.001295 0.45845 8.87097
179 4DSU BZI 0.0002864 0.45016 8.87097
180 2QPU QPS 0.002748 0.43658 8.87097
181 2QPU QPU 0.002928 0.43422 8.87097
182 4N1T 2GD 0.008254 0.43289 8.87097
183 4N70 2HX 0.02062 0.42999 8.87097
184 2GWD GLU 0.006422 0.42193 8.87097
185 5LVP ATP 0.01524 0.41021 8.87097
186 4FHD EEM 0.02544 0.41001 8.87097
187 1I7E IBS 0.002438 0.40889 8.87097
188 3WUD GLC GAL 0.01691 0.40841 8.87097
189 5L2J 6UL 0.00004595 0.61497 9.67742
190 5L2J 70E 0.00004886 0.61497 9.67742
191 4F4P 0SB 0.0004572 0.54571 9.67742
192 1KGI T4A 0.0001367 0.5313 9.67742
193 1X0P FAD 0.0002824 0.5059 9.67742
194 3VQ2 LP4 LP5 MYR DAO 0.001778 0.48642 9.67742
195 5LIA 6XN 0.003541 0.47789 9.67742
196 4LIT AKG 0.003155 0.42554 9.67742
197 5A3T MMK 0.01453 0.41735 9.67742
198 2QIA U20 0.03027 0.40834 9.67742
199 5LI1 ANP 0.02829 0.40208 9.67742
200 1UW1 ADP 0.002147 0.44817 10
201 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.000101 0.58863 10.4839
202 4HWT 1B2 0.001656 0.45856 10.4839
203 5U98 1KX 0.008272 0.44446 10.4839
204 1IF7 SBR 0.02434 0.43492 10.4839
205 3ILR SGN 0.01782 0.43004 10.4839
206 1MJJ HAL 0.01099 0.41736 10.4839
207 4ZOM 4Q3 0.02653 0.40932 10.4839
208 5XLY C2E 0.002597 0.45749 10.5263
209 3I8T LBT 0.0003779 0.41325 10.9756
210 4X6F 3XU 0.0002963 0.54164 11.2903
211 2OFV 242 0.000477 0.53132 11.2903
212 4WVW SLT 0.0000676 0.49547 11.2903
213 5GLT BGC GAL NAG GAL 0.0001142 0.48508 11.2903
214 1U0A BGC BGC BGC BGC 0.0007895 0.47494 11.2903
215 3M3E GAL A2G NPO 0.001114 0.44699 11.2903
216 3JQ3 ADP 0.0001155 0.41821 11.2903
217 4B0T ADP 0.01157 0.41638 11.2903
218 2A4W BLM 0.01661 0.41379 11.2903
219 4L3L 5FI 0.0313 0.41348 11.2903
220 3AVS OGA 0.008929 0.41026 11.2903
221 2VPQ ANP 0.01885 0.40404 11.2903
222 4XV1 904 0.0002876 0.52843 12.0968
223 4CQE CQE 0.001031 0.50177 12.0968
224 1UYY BGC BGC 0.004604 0.43338 12.0968
225 4IPH 1FJ 0.0007386 0.48086 12.1951
226 1WW5 SGA BGC 0.0005146 0.47765 12.9032
227 3WG3 A2G GAL NAG FUC 0.00008277 0.43592 12.9032
228 4L4J NAG NAG BMA MAN NAG 0.000886 0.43415 12.9032
229 4TSZ ACE GLN ALC ASP LEU ZCL 0.005494 0.43299 12.9032
230 12AS AMP 0.04508 0.40049 12.9032
231 2DQU CPD 0.0008313 0.5021 13.7097
232 4M1U A2G MBG 0.001933 0.43275 13.7097
233 5FLJ QUE 0.00958 0.42505 13.7097
234 4NM5 ADP 0.04098 0.4091 13.7097
235 3H0L ADP 0.0007463 0.40414 13.8298
236 3ZXE PGZ 0.00008588 0.50167 14.5161
237 2HRL SIA GAL SIA BGC NGA CEQ 0.0009616 0.45863 14.5161
238 5H9Q TD2 0.0005637 0.44528 14.5161
239 3A5Y KAA 0.01049 0.42475 14.5161
240 3A5Z KAA 0.01835 0.41785 14.5161
241 4ZGS NAD 0.0301 0.40694 14.5161
242 5A5W GUO 0.02188 0.41649 15.3226
243 5A89 FMN 0.0008008 0.51833 16.129
244 5A89 ADP 0.0008008 0.51833 16.129
245 2VJJ RAM GLC GAL NAG NAG GLC 0.002116 0.47572 16.129
246 5LRT ADP 0.002113 0.46614 16.129
247 4PAB THG 0.00488 0.43653 16.129
248 2AGC DAO 0.0003072 0.41627 16.129
249 2QZ3 XYP XYP XYP 0.01969 0.40904 16.129
250 2QK4 ATP 0.009601 0.40661 16.129
251 1QAW TRP 0.01998 0.43016 16.2162
252 5ECP ATP 0.01503 0.44398 16.9355
253 5MW4 5JU 0.03023 0.40939 16.9355
254 2XK9 XK9 0.001312 0.48451 17.7419
255 5X7Q GLC GLC GLC GLC GLC 0.00215 0.43185 17.7419
256 5X7Q GLC GLC GLC GLC 0.002787 0.42554 17.7419
257 3ZZS TRP 0.007636 0.42643 18.4615
258 1CLU DBG 0.0021 0.48607 18.5484
259 1NYW DAU 0.0005294 0.48482 19.3548
260 1PHK ATP 0.0208 0.40143 19.3548
261 3AD8 PYC 0.002999 0.49737 20.1613
262 3AD8 FAD 0.002999 0.49737 20.1613
263 1MEX RAC 0.001602 0.45341 20.9677
264 1LSH PLD 0.006326 0.45322 20.9677
265 3UH0 TSB 0.0002273 0.51851 21.7742
266 4YLZ LAT NAG GAL 0.0006322 0.46917 21.7742
267 3BXO UPP 0.007279 0.42443 22.5806
268 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.002185 0.48635 23.2323
269 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.008825 0.47085 23.2323
270 4P8K 38C 0.01004 0.45447 23.3871
271 5T8U LPA 0.01209 0.40665 25.8065
272 4P5Z Q7M 0.0005354 0.52518 27.4194
273 1IND EOT 0.01084 0.40208 28.2258
274 5LYH 7B8 0.03334 0.40858 30.6452
275 2RCU BUJ 0.04123 0.41478 33.0645
276 4WUJ FMN 0.0003565 0.49679 33.871
277 3ZW2 NAG GAL FUC 0.004409 0.42129 36.7816
278 3ZW2 GAL FUC 0.0104 0.40475 36.7816
279 1JGL EST 0.0006682 0.47391 37.0968
280 2YKL NLD 0.0001066 0.40666 37.0968
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