Receptor
PDB id Resolution Class Description Source Keywords
4N7U 1.46 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 IN WITH CHDMAPP HOMO SAPIENS BUTYROPHILIN CD277 PHOSPHOANTIGEN B30.2 PRY/SPRY SIGNALPROTEIN
Ref.: THE INTRACELLULAR B30.2 DOMAIN OF BUTYROPHILIN 3A1 PHOSPHOANTIGENS TO MEDIATE ACTIVATION OF HUMAN V GA DELTA 2 T CELLS. IMMUNITY V. 40 490 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2JA A:501;
Valid;
none;
Kd ~ 0.5 uM
260.119 C6 H14 O7 P2 C/C(=...
GOL A:502;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N7U 1.46 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 IN WITH CHDMAPP HOMO SAPIENS BUTYROPHILIN CD277 PHOSPHOANTIGEN B30.2 PRY/SPRY SIGNALPROTEIN
Ref.: THE INTRACELLULAR B30.2 DOMAIN OF BUTYROPHILIN 3A1 PHOSPHOANTIGENS TO MEDIATE ACTIVATION OF HUMAN V GA DELTA 2 T CELLS. IMMUNITY V. 40 490 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5LYK - FLC C6 H5 O7 C(C(=O)[O-....
2 5LYG - MLI C3 H2 O4 C(C(=O)[O-....
3 4N7U Kd ~ 0.5 uM 2JA C6 H14 O7 P2 C/C(=CCCP(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5LYK - FLC C6 H5 O7 C(C(=O)[O-....
2 5LYG - MLI C3 H2 O4 C(C(=O)[O-....
3 4N7U Kd ~ 0.5 uM 2JA C6 H14 O7 P2 C/C(=CCCP(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5LYK - FLC C6 H5 O7 C(C(=O)[O-....
2 5LYG - MLI C3 H2 O4 C(C(=O)[O-....
3 4N7U Kd ~ 0.5 uM 2JA C6 H14 O7 P2 C/C(=CCCP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2JA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2JA 1 1
2 H6P 0.416667 0.878049
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N7U; Ligand: 2JA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4n7u.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4N7U; Ligand: 2JA; Similar sites found: 148
This union binding pocket(no: 2) in the query (biounit: 4n7u.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZLM ANP 0.01249 0.42623 None
2 1UO5 PIH 0.007307 0.42168 None
3 3BL6 FMC 0.02476 0.41127 None
4 2WE5 ADP 0.004543 0.44188 0.526316
5 2NW9 FT6 0.0006389 0.46867 1.30719
6 3C1O NAP 0.003096 0.46555 1.57895
7 2DUA OXL 0.005413 0.44632 1.57895
8 1HEX NAD 0.01811 0.43029 1.57895
9 2C4I BTN 0.02801 0.4049 1.57895
10 1ULE GLA GAL NAG 0.001179 0.42482 2
11 1PR9 NAP 0.003994 0.47102 2.10526
12 3WKX FUB 0.0009752 0.4564 2.10526
13 3KJI ADP 0.01453 0.41911 2.10526
14 1IS3 LAT 0.0005708 0.46323 2.22222
15 3H86 AP5 0.002911 0.49151 2.63158
16 4IS0 1R4 0.002394 0.46784 2.63158
17 3O03 GCO 0.0004323 0.45936 2.63158
18 1R37 ETX 0.001411 0.44892 2.63158
19 1FP1 HCC 0.00494 0.44641 2.63158
20 1I0Z OXM 0.0009522 0.44391 2.63158
21 3VKX T3 0.006916 0.44187 2.63158
22 2IUW AKG 0.003265 0.44127 2.63158
23 1NOW IFG 0.003138 0.43607 2.63158
24 1R37 NAD 0.02037 0.43465 2.63158
25 4IS0 GDS 0.009537 0.43019 2.63158
26 2YCJ C2F 0.007875 0.43014 2.63158
27 1FP1 SAH 0.009696 0.42782 2.63158
28 1OFH ADP 0.0186 0.42699 2.63158
29 3BS8 PMP 0.00882 0.42546 2.63158
30 1NX4 AKG 0.006529 0.42104 2.63158
31 3L24 GOA 0.007225 0.40424 2.63158
32 2F01 BTN 0.04151 0.439 3.14961
33 2F01 BTQ 0.04151 0.439 3.14961
34 2PTZ PAH 0.0008799 0.4793 3.15789
35 4USQ FAD 0.003328 0.47642 3.15789
36 4N02 FNR 0.007618 0.47316 3.15789
37 3DDN HPV 0.0008098 0.46381 3.15789
38 2BLE 5GP 0.01504 0.46096 3.15789
39 3OZG SSI 0.002629 0.45584 3.15789
40 3FED BIX 0.003495 0.45188 3.15789
41 2H6B 3C4 0.01065 0.43952 3.15789
42 1KHT AMP 0.006285 0.4276 3.15789
43 4LNL PLG 0.009431 0.42628 3.15789
44 3BLI ACO 0.02329 0.41756 3.15789
45 3BLI PYR 0.01258 0.40111 3.15789
46 4DVE BTN 0.0249 0.40111 3.15789
47 3MBG FAD 0.0009153 0.49433 3.59712
48 1JGS SAL 0.01123 0.41233 3.62319
49 4TMK T5A 0.00111 0.499 3.68421
50 2DKH 3HB 0.003624 0.48004 3.68421
51 2J8Z NAP 0.00256 0.47588 3.68421
52 1GAD NAD 0.003359 0.46685 3.68421
53 2J0W ADP 0.00179 0.46631 3.68421
54 1X54 4AD 0.004999 0.45489 3.68421
55 1TO9 HMH 0.001929 0.44257 3.68421
56 4G10 GSH 0.006477 0.43649 3.68421
57 1JA9 PYQ 0.02098 0.42822 3.68421
58 4DXJ 0M9 0.0081 0.42486 3.68421
59 2DKH FAD 0.03147 0.4235 3.68421
60 2VQ5 LDP 0.003832 0.41667 3.68421
61 3CL7 HYN 0.04334 0.40651 3.68421
62 3U5S FAD 0.0039 0.45532 3.96825
63 2FPU HSO 0.003987 0.42422 3.97727
64 1Z42 HBA 0.0003438 0.49603 4.21053
65 1Z44 NPO 0.000527 0.4787 4.21053
66 4C1K PEP 0.0007161 0.46972 4.21053
67 4G1V FAD 0.003977 0.46452 4.21053
68 2YVF NAD 0.01508 0.46219 4.21053
69 2YVF FAD 0.01469 0.46219 4.21053
70 1XHL NDP 0.01118 0.44625 4.21053
71 4GYW UDP 0.02264 0.43002 4.21053
72 4QVH FLC 0.01389 0.41156 4.21053
73 4O8A 2OP 0.006774 0.40551 4.21053
74 4ARF IP8 GLY PRO ALA 0.03206 0.40196 4.21053
75 4PO2 ASN ARG LEU LEU LEU THR GLY 0.0164 0.42536 4.25532
76 3IOI 1GW 0.002946 0.47673 4.73684
77 1OMZ UD2 0.006656 0.46968 4.73684
78 1KBJ FMN 0.003031 0.46761 4.73684
79 4DQ2 BTX 0.006084 0.45631 4.73684
80 9LDT OXM 0.001581 0.4438 4.73684
81 1SOW OXL 0.002958 0.42174 4.73684
82 1H9G COA MYR 0.03361 0.41494 4.73684
83 4RNV FMN 0.02388 0.40932 4.73684
84 9LDB OXM 0.01097 0.40391 4.73684
85 4RNV HBA 0.03604 0.40126 4.73684
86 3ACC 5GP 0.009907 0.41808 4.97238
87 3GM5 CIT 0.0005249 0.41295 5.03145
88 3AHC TPP 0.002896 0.47448 5.26316
89 2B82 ADN 0.003527 0.45753 5.26316
90 3VPD ANP 0.005692 0.44702 5.26316
91 2AEB ABH 0.02834 0.4175 5.26316
92 3IHB TRS 0.004393 0.41234 5.26316
93 4UOH ADP 0.004376 0.43515 5.29801
94 1IYE PGU 0.006318 0.45806 5.78947
95 4M5P MLA 0.001599 0.44356 5.78947
96 3A8U PLP 0.0364 0.41047 5.78947
97 1RQH PYR 0.01091 0.40397 5.78947
98 1PDZ PGA 0.00995 0.40209 5.78947
99 3S9K CIT 0.02444 0.41005 5.9322
100 3QDX CBS 0.005645 0.41723 6.29371
101 3QDW A2G 0.007393 0.40379 6.29371
102 3QDV NDG 0.004451 0.40325 6.29371
103 3QDV A2G 0.008101 0.402 6.29371
104 4W6Z ETF 0.001334 0.43732 6.31579
105 3DAG FEG 0.02005 0.42531 6.31579
106 5YAS FAC 0.000624 0.47873 6.84211
107 3Q9T FAY 0.004661 0.47312 6.84211
108 4BAS GNP 0.004453 0.45241 6.84211
109 2FUE M1P 0.00175 0.44454 6.84211
110 1QS0 TDP 0.008276 0.43704 6.84211
111 4RJK PYR 0.00489 0.43041 6.84211
112 2EFJ SAH 0.009701 0.42982 6.84211
113 1NZY BCA 0.03956 0.41249 6.84211
114 3ZY6 GFB 0.01998 0.41938 7.36842
115 2G36 TRP 0.008812 0.41488 7.36842
116 2Q8H TF4 0.007137 0.40448 7.36842
117 1A59 CIT 0.001884 0.40189 7.36842
118 1UZN NAP 0.005752 0.43904 7.89474
119 3UH0 TSB 0.01141 0.43498 7.89474
120 1UWZ THU 0.03337 0.40109 8.08823
121 4HZX G39 0.01049 0.45522 8.42105
122 3B8I OXL 0.003198 0.41092 8.94737
123 2W1A TSA 0.0008272 0.47281 9.47368
124 3CXO 3LR 0.02804 0.42159 9.47368
125 3SQG COM 0.006113 0.41598 9.47368
126 3CXO 1N5 0.04763 0.41169 9.47368
127 1C1L GAL BGC 0.0007833 0.41788 9.48905
128 2WQP WQP 0.0014 0.48645 10
129 1MG1 MAL 0.005757 0.4485 10
130 2GDZ NAD 0.01506 0.43701 10
131 1YAG ATP 0.01866 0.42402 10
132 2D37 NAD 0.005109 0.45888 10.2273
133 2D37 FMN 0.01974 0.42702 10.2273
134 1FIQ FAD 0.002349 0.48442 10.5263
135 1FIQ SAL 0.01209 0.44445 10.5263
136 1FIQ MTE 0.01957 0.43103 10.5263
137 1FDJ 2FP 0.009817 0.42318 10.5263
138 4A6F SEP 0.005391 0.41857 10.8333
139 3PNL ADP 0.001522 0.47782 11.0526
140 1XX4 BAM 0.002709 0.42346 11.0526
141 1Q3Q ANP 0.0007173 0.53318 11.5789
142 2Q97 ATP 0.01787 0.42345 11.5789
143 2C31 TZD 0.01379 0.46975 12.1053
144 4NES UD1 0.01851 0.41764 13.1579
145 4NES UDP 0.02288 0.41119 13.1579
146 4OYA 1VE 0.03497 0.45612 14.7368
147 2ZJ3 G6P 0.02731 0.41082 20
148 4CCN OGA 0.0005064 0.4123 37.1429
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