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Receptor
PDB id Resolution Class Description Source Keywords
5W3X 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF POPP2 IN COMPLEX WITH IP6, ACCOA AND TH DOMAIN OF RRS1-R . RALSTONIA SOLANACEARUM POPP2 IP6 YOPJ EFFECTOR WRKY RRS-R TRANSCRIPTION
Ref.: MECHANISM OF HOST SUBSTRATE ACETYLATION BY A YOPJ F EFFECTOR. NAT PLANTS V. 3 17115 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IHP A:501;
C:501;
Valid;
Valid;
none;
none;
submit data
660.035 C6 H18 O24 P6 C1(C(...
ZN D:1301;
B:1301;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
ACO C:502;
A:502;
Invalid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
GOL C:503;
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
5W3X 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF POPP2 IN COMPLEX WITH IP6, ACCOA AND TH DOMAIN OF RRS1-R . RALSTONIA SOLANACEARUM POPP2 IP6 YOPJ EFFECTOR WRKY RRS-R TRANSCRIPTION
Ref.: MECHANISM OF HOST SUBSTRATE ACETYLATION BY A YOPJ F EFFECTOR. NAT PLANTS V. 3 17115 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5W3X - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5W3X - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5W3X - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IHP; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 IHP 1 1
2 I6P 1 1
3 5IP 0.652174 1
4 5MY 0.652174 1
5 IP5 0.652174 1
6 I5P 0.652174 1
7 I0P 0.608696 0.965517
8 I8P 0.6 0.965517
9 2YN 0.6 0.965517
10 I7P 0.6 0.965517
11 I4P 0.571429 1
12 5A2 0.555556 0.8
13 4WZ 0.555556 0.8
14 5A3 0.555556 0.8
15 2IP 0.545455 0.933333
16 4IP 0.538462 0.965517
17 ITP 0.52 0.933333
18 IP2 0.5 0.933333
19 I3S 0.481481 0.933333
20 I3P 0.481481 0.933333
21 I4D 0.48 0.9
22 0EJ 0.46875 0.823529
23 4WY 0.454545 0.8
Ligand no: 2; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W3X; Ligand: IHP; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5w3x.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1SOW NAD 3.04878
2 2HJR APR 8.53659
3 4UP3 NDP 8.75
Pocket No.: 2; Query (leader) PDB : 5W3X; Ligand: ACO; Similar sites found with APoc: 91
This union binding pocket(no: 2) in the query (biounit: 5w3x.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6C8X BVR None
2 4M8X KGQ None
3 2P3B 3TL None
4 3S43 478 None
5 3GGU 017 None
6 3MWS 017 None
7 1IDA 0PO None
8 2FXD DR7 None
9 1G0N PHH 2.82686
10 1G0N NDP 2.82686
11 1SC6 NAD 2.84091
12 4KWI NAP 3.04183
13 4KWI 1TJ 3.04183
14 4PU5 ANP 3.125
15 3VZS CAA 3.50195
16 1KJ1 MAN 3.66972
17 2H29 DND 3.7037
18 4ORM ORO 3.75
19 4ORM FMN 3.75
20 4ORM 2V6 3.75
21 4XCP PLM 3.75
22 4A59 AMP 3.75
23 3CV6 NAP 3.75
24 4YAG NAI 3.80623
25 5GWT SIN 3.97727
26 4P5E N6P 4.60526
27 3AY6 NAI 4.83271
28 1QS8 IVA VAL VAL STA ALA STA 5
29 5OOH 9ZZ 5.33981
30 5OOH NAP 5.33981
31 4YHQ G10 6.06061
32 5Y1G AKB 6.25
33 5D9O BGC BGC BGC BGC 6.25
34 4AFH L0B 6.25
35 3CH6 311 6.29371
36 3CH6 NAP 6.29371
37 4XB2 HSE 6.53409
38 5O0B 9FE 6.79012
39 2BO4 FLC 6.81818
40 4K26 SFF 6.88406
41 1EK6 NAI 7.5
42 1EK6 UPG 7.5
43 3KA2 2NC 7.5
44 3FSM 2NC 7.5
45 2WSB NAD 7.5
46 3AR5 TM1 7.5
47 4EAY CS2 7.5
48 3MDV CL6 7.5
49 1L8N GCW 7.5
50 5YXC CIT 7.5
51 1CL2 PPG 8.23864
52 2VWT PYR 8.2397
53 4KPM BEN 8.75
54 5O2N FLC 8.75
55 3ND6 ATP 9.94152
56 1TIW FAD 10
57 1TIW TFB 10
58 4O8A FAD 10
59 6FCX SAH 10
60 4KCT PYR 10
61 5DF1 58X 11.25
62 5DF1 NAP 11.25
63 4H6Q FAD 11.25
64 1H41 GCV 11.25
65 1UDB NAD 12.5
66 1UDB UFG 12.5
67 1SB8 UD2 12.5
68 1SB8 NAD 12.5
69 2PA4 UPG 12.5
70 5WAN FMN 13.75
71 6COJ F8G 13.75
72 3TTI KBI 13.75
73 1BAI 0Q4 14.5161
74 1S7G NAD 15
75 1PZ1 NAP 15
76 5NVX 4YY 15.4639
77 4W9F 3JU 15.4639
78 4W9H 3JF 15.4639
79 4B9K TG0 15.4639
80 4BKS X6C 15.4639
81 4C2V YJA 15.9091
82 3RIY NAD 16.25
83 4L6C 0BT 17.3267
84 3JUK UPG 17.5
85 2G50 PYR 17.5
86 3U7S 017 18.1818
87 2JAR UMP 18.75
88 5EYK 5U5 20.339
89 5SWB NAG BMA MAN MAN MAN MAN 21.25
90 5OJI ISN 33.75
91 5OJI NAP 33.75
Pocket No.: 3; Query (leader) PDB : 5W3X; Ligand: ACO; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 5w3x.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5JKG 6LF 2.89389
2 3V78 ET 6.25
3 4NMC 2OP 6.53409
4 4NJS G08 7.5
5 4BUZ OCZ 8.75
6 4BUZ OAD 8.75
7 1CZA G6P 8.75
8 1CJW COT 9.03614
9 5GM9 CBK 17.5
10 5X2Z 3LM 17.5
11 1YC5 NCA 38.8889
Pocket No.: 4; Query (leader) PDB : 5W3X; Ligand: IHP; Similar sites found with APoc: 32
This union binding pocket(no: 4) in the query (biounit: 5w3x.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO4 PIH None
3 4F06 PHB 1.98864
4 4PU5 ANP 3.125
5 4Q0A 4OA 3.31126
6 3WBZ ATP 3.75
7 3KP6 SAL 3.97351
8 2CIX CEJ 4.01338
9 5U97 PIT 4.26136
10 2DSA HPX 4.4335
11 2DSA GSH 4.4335
12 4O4Z N2O 4.54545
13 2R2N KYN 5
14 3NMV PYV 5.61798
15 4B0T ADP 6.25
16 4NMC FAD 6.53409
17 4NMC 2OP 6.53409
18 1YOK P6L 7.03125
19 3G5D 1N1 7.5
20 4BFW ZVW 7.5
21 4MRP GSH 7.5
22 6DEF GCP 7.5
23 2GBB CIT 7.69231
24 4DHY GLC 8.75
25 5LX9 OLB 8.75
26 3ND6 ATP 9.94152
27 4H07 IPH 10.3896
28 3G08 FEE 11.1111
29 3JRS A8S 12.0192
30 3KDJ A8S 12.3762
31 5OCA 9QZ 14.2857
32 3RS8 ALA TRP LEU PHE GLU ALA 18.75
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