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Receptor
PDB id Resolution Class Description Source Keywords
5BU3 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DIELS-ALDERASE PYRI4 IN COMPLEX WITH IT STREPTOMYCES RUGOSPORUS DIELS-ALDERASE COMPLEX LYASE
Ref.: ENZYME-DEPENDENT [4 + 2] CYCLOADDITION DEPENDS ON L INTERACTION OF THE N-TERMINAL SEQUENCE WITH THE CAT CORE IN PYRI4 CELL CHEM BIOL V. 23 352 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4W9 D:203;
B:201;
A:203;
C:205;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
499.682 C30 H45 N O5 CC[C@...
GOL A:202;
C:202;
C:204;
C:203;
D:202;
C:201;
A:201;
D:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
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
5BU3 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DIELS-ALDERASE PYRI4 IN COMPLEX WITH IT STREPTOMYCES RUGOSPORUS DIELS-ALDERASE COMPLEX LYASE
Ref.: ENZYME-DEPENDENT [4 + 2] CYCLOADDITION DEPENDS ON L INTERACTION OF THE N-TERMINAL SEQUENCE WITH THE CAT CORE IN PYRI4 CELL CHEM BIOL V. 23 352 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5BU3 - 4W9 C30 H45 N O5 CC[C@@H]1C....
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 5BU3 - 4W9 C30 H45 N O5 CC[C@@H]1C....
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 5BU3 - 4W9 C30 H45 N O5 CC[C@@H]1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4W9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4W9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BU3; Ligand: 4W9; Similar sites found with APoc: 164
This union binding pocket(no: 1) in the query (biounit: 5bu3.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6BU0 IHP None
2 3EW2 BTN None
3 6HDT BTN None
4 3SAO NKN None
5 1ULE GLA GAL NAG None
6 5T7I LAT NAG GAL None
7 2P7Q GG6 None
8 3WUD GLC GAL None
9 2A4W BLM None
10 5BVS EIC None
11 5OO5 UUA None
12 5HV0 AKG None
13 3T7V MD0 None
14 5I0U DCY 1.08696
15 1WW5 SGA BGC 1.25
16 5TPV TYD 1.30719
17 3VQ2 LP4 LP5 MYR DAO 1.38889
18 4OPC PGT 1.63043
19 5T9C G3P 1.63043
20 3M3E GAL A2G NPO 1.86335
21 5TFZ 7BC 2
22 2YNE YNE 2.17391
23 2YNE NHW 2.17391
24 3NV3 GAL NAG MAN 2.17391
25 1NKI PPF 2.22222
26 1DZK PRZ 2.54777
27 1QIN GIP 2.71739
28 3RGA LSB 2.71739
29 5KD6 6C7 2.71739
30 3E8N VRA 2.71739
31 3E8N ATP 2.71739
32 5O9W AKG 2.71739
33 5DRB 5FJ 2.71739
34 6D61 4AA 2.71739
35 3LVW GSH 2.71739
36 1OGX EQU 3.05344
37 2DIO EOD 3.26087
38 3HQR OGA 3.26087
39 1Y2F WAI 3.26087
40 1ZHX HC3 3.26087
41 3X1M COA 3.26087
42 2QLU ADE 3.26087
43 1VA6 ADP 3.26087
44 1VA6 P2S 3.26087
45 2WA4 069 3.26087
46 5NLD LBT 3.59712
47 1LOP SIN ALA PRO ALA NIT 3.65854
48 4Z28 BTN 3.73134
49 1SGJ OAA 3.80435
50 3SCH TB6 3.80435
51 4BPZ GLC BGC BGC 3.80435
52 1GP6 QUE 3.80435
53 1VKF CIT 3.80435
54 1GP6 SIN 3.80435
55 1GP6 DH2 3.80435
56 5F3I 5UJ 3.80435
57 5H9Q TD2 3.87097
58 1WUB OTP 3.93258
59 2XOM GAL GAL GAL 3.94737
60 4FFG 0U8 4.34783
61 4GGZ BTN 4.34783
62 4JNJ BTN 4.34783
63 4RD0 GDP 4.34783
64 5Y72 DST 4.34783
65 3KFC 61X 4.34783
66 1Y0G 8PP 4.34783
67 4F7E 0SH 4.34783
68 4H9T HL4 4.34783
69 1N5S ADL 4.34783
70 5JSP DQY 4.8913
71 2XMY CDK 4.8913
72 4BVA T3 4.8913
73 4D4U FUC GAL NAG 4.8913
74 4HSJ 6PC 4.8913
75 3B6R ADP 4.8913
76 1Q11 TYE 4.8913
77 1ZM1 BGC BGC BGC 4.8913
78 5EOB 5QQ 4.8913
79 5UWA 8ND 4.8913
80 4BJ8 BTN 4.8913
81 4H6B 10X 5.43478
82 3O2K DST 5.43478
83 4H6B 10Y 5.43478
84 5NBP BGC BGC BGC 5.43478
85 4OCT AKG 5.43478
86 3QUZ QUV 5.43478
87 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 5.43478
88 2R0H CTO 5.4878
89 5AIG VPR 5.6
90 5H9P TD2 5.6962
91 4H69 10Y 5.97826
92 3GM5 CIT 5.97826
93 2D6M LBT 5.97826
94 1GT4 UNA 5.97826
95 6EOZ 58K 5.97826
96 3RUG DB6 5.97826
97 4G31 0WH 5.97826
98 3WV6 GAL BGC 5.97826
99 1U0A BGC BGC BGC BGC 5.97826
100 6FOF LAT 5.97826
101 4S00 AKR 5.97826
102 1SU2 ATP 6.28931
103 5VGS 9A7 6.52174
104 4NPL AKG 6.52174
105 2R5V HHH 6.52174
106 4WO4 JLS 6.52174
107 3T2W BTN 6.55738
108 4WVW SLT 6.94444
109 1OJJ GLC GAL 7.06522
110 1OJK GLC BGC 7.06522
111 1SQI 869 7.06522
112 1I7A PHE 7.20721
113 2GJ5 VD3 7.40741
114 1ODM ASV 7.6087
115 1YKD CMP 7.6087
116 3HAV SRY 8.15217
117 1O68 KIV 8.15217
118 4EKV BTN 8.1761
119 2GOO NDG 8.39695
120 3RDO BTN 8.49673
121 5B09 4MX 8.69565
122 2OVW CBI 8.69565
123 3E2M E2M 8.69565
124 1U6R ADP 8.69565
125 3P7N FMN 8.69565
126 1C1L GAL BGC 8.75912
127 1A78 TDG 8.95522
128 5HZ5 65X 8.95522
129 4IMO PWZ 9.09091
130 2ZSC BTN 9.21986
131 3B00 16A 9.23913
132 4LIT AKG 9.23913
133 5X7Q ACR 9.23913
134 4Y24 TD2 9.74026
135 6GNO XDI 9.78261
136 1T27 PCW 9.78261
137 1ZB6 DIN 9.78261
138 5GLT BGC GAL NAG GAL 9.78261
139 1ZB6 GST 9.78261
140 1SWG BTN 10.1562
141 2F01 BTQ 10.2362
142 2F01 BTN 10.2362
143 4CPH LH4 10.2362
144 5FP4 YC8 10.3261
145 4YLZ LAT NAG GAL 10.4575
146 3ZXE PGZ 10.5263
147 3JU6 ANP 10.8696
148 3OYW TDG 11.194
149 4J36 FAD 11.413
150 4J36 1HR 11.413
151 3WG3 A2G GAL NAG FUC 11.413
152 1AUA BOG 11.9565
153 1J3R 6PG 11.9565
154 2BMB PMM 11.9565
155 5K21 6QF 13.4752
156 4BG4 ADP 14.1304
157 3N0Y APC 14.6739
158 3JQ3 ADP 15.2174
159 4RGA 3PV 17.3913
160 4WOE ADP 17.9348
161 1M15 ADP 18.4783
162 1M15 ARG 18.4783
163 4JH6 FCN 22.4638
164 3ZW2 NAG GAL FUC 25.2874
Pocket No.: 2; Query (leader) PDB : 5BU3; Ligand: 4W9; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 5bu3.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2FTB OLA None
2 4XCB AKG 1.08696
3 5Y4K AKR 1.9656
4 2QL9 CIT 2.06186
5 2E56 MYR 2.08333
6 1V7R CIT 2.17391
7 3RWP ABQ 2.71739
8 5KD6 LBU 2.71739
9 5OX6 A1Z 3.26087
10 4WUP 3UF 3.26087
11 4C3Y ANB 3.80435
12 5ML3 DL3 4.34783
13 4D06 NAR 4.34783
14 2JIG PD2 4.34783
15 2YMZ LAT 4.61538
16 5NFB 8VT 5.11364
17 4YVN EBS 5.43478
18 3VOT ADP 5.43478
19 3FYP PEP 5.97826
20 1IS3 LAT 6.66667
21 2ZHL NAG GAL GAL NAG 7.43243
22 5W1E PHB 9.23913
23 4U03 TLL 10.3261
24 4U03 GTP 10.3261
25 1OFZ FUC 10.3261
26 1QY1 PRZ 10.3448
27 5ZM4 9FU 10.8696
28 5ZM4 AKG 10.8696
29 4AZP A9M 10.8696
30 1W6O LAT 11.194
31 1SLT NDG GAL 11.194
32 1UNB AKG 11.9565
33 2BS5 BGC GAL FUC 12.2222
34 5DG2 GAL GLC 14.0741
35 1P0Z FLC 16.7939
36 1OLM VTQ 22.8261
Pocket No.: 3; Query (leader) PDB : 5BU3; Ligand: 4W9; Similar sites found with APoc: 26
This union binding pocket(no: 3) in the query (biounit: 5bu3.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2X34 UQ8 None
2 3ZO7 K6H None
3 5C5T AKG 2.71739
4 1I82 BGC BGC 2.71739
5 4JX1 CAH 3.26087
6 4IAE 1DX 3.80435
7 4L4J NAG NAG BMA MAN NAG 3.80435
8 2ZPT A3P 4.34783
9 1OGZ EQU 4.8
10 1VRP ADP 4.8913
11 2PD4 DCN 4.8913
12 4CNO 9PY 4.8913
13 3MPB FRU 4.8913
14 4D4U FUC NDG GAL FUC 4.8913
15 3G08 FEE 5.43478
16 3ZGJ RMN 5.43478
17 6EOZ AKG 5.97826
18 1NWW HPN 6.71141
19 1KJ1 MAN 7.33945
20 5FS0 5JC 9.23913
21 2NNQ T4B 9.92366
22 2WSA 646 10.3261
23 2WSA MYA 10.3261
24 4OJ8 AKG 10.8696
25 1GZW GAL BGC 11.194
26 2FB3 GTP 12.5
Pocket No.: 4; Query (leader) PDB : 5BU3; Ligand: 4W9; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 5bu3.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2X32 OTP None
2 4XV1 904 3.80435
3 4EE7 PIS 4.34783
4 4B1M FRU FRU 5.43478
5 2DVX 23A 5.43478
6 1DY4 SNP 7.06522
7 5TVF PUT 7.6087
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