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Receptor
PDB id Resolution Class Description Source Keywords
4W4S 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENT-KAURENE SYNTHASE BJKS FROM BRADYRHI JAPONICUM IN COMPLEX WITH BPH-629 BRADYRHIZOBIUM DIAZOEFFICIENS USDA 110ORGANISM_TAXID: 224911 ALPHA DOMAIN KAURENE CYCLIZATION ENT-CPP BIOSYNTHETIC PRO
Ref.: STRUCTURE, FUNCTION AND INHIBITION OF ENT-KAURENE S FROM BRADYRHIZOBIUM JAPONICUM. SCI REP V. 4 6214 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B29 A:401;
Valid;
none;
ic50 = 9.5 uM
448.3 C20 H18 O8 P2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W4S 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENT-KAURENE SYNTHASE BJKS FROM BRADYRHI JAPONICUM IN COMPLEX WITH BPH-629 BRADYRHIZOBIUM DIAZOEFFICIENS USDA 110ORGANISM_TAXID: 224911 ALPHA DOMAIN KAURENE CYCLIZATION ENT-CPP BIOSYNTHETIC PRO
Ref.: STRUCTURE, FUNCTION AND INHIBITION OF ENT-KAURENE S FROM BRADYRHIZOBIUM JAPONICUM. SCI REP V. 4 6214 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B29; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B29 1 1
2 B08 0.402597 0.829268
3 B28 0.402597 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W4S; Ligand: B29; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 4w4s.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1JH7 UVC None
2 1MT1 AG2 None
3 1UO5 PIH None
4 4DD8 BAT 1.44231
5 2Z7I 742 1.66667
6 4BHL ARG 1.66667
7 1N13 AG2 1.76991
8 6AZQ C5J 1.9084
9 3KP6 SAL 1.98676
10 4MRP GSH 2
11 4LHM AZZ 2
12 1CZA ADP 2
13 5KOD IAC 2
14 4UCC ZKW 2.14592
15 3KMR EQN 2.25564
16 2J5S KTA 2.28137
17 3PMA SCR 2.3166
18 5J32 IPM 2.33333
19 5OPM DTP 2.33333
20 6F6E PLM 2.33333
21 4XCZ T3Q 2.33333
22 1XQP 8HG 2.34375
23 5V3Y 5V8 2.44755
24 6BVM EBV 2.66667
25 6BVJ EAS 2.66667
26 6BVL EBY 2.66667
27 6BVI EC4 2.66667
28 5CX6 CDP 2.66667
29 1XKD ICT 2.66667
30 5YW5 ADE 2.7933
31 2OWZ CIT 3
32 2VDY HCY 3
33 1VHT BA3 3.21101
34 1HG4 LPP 3.22581
35 2YVE MBT 3.24324
36 2AEL SAZ 3.33333
37 1T0S BML 3.33333
38 4F06 PHB 3.33333
39 4Q0A 4OA 3.33333
40 6AYI C3G 3.51759
41 4IN9 SER TRP PHE PRO 3.61446
42 5LX9 OLB 3.66667
43 3UN3 G16 3.66667
44 4UMJ BFQ 3.66667
45 2HZL PYR 3.66667
46 5X80 SAL 3.75
47 3HP9 CF1 4
48 5OCM 9RH 4.12371
49 5OCA 9QZ 4.14747
50 5YAK FMN 4.16667
51 5DX3 EST 4.21456
52 5WGQ EST 4.21456
53 5DXG EST 4.21456
54 5DXE EST 4.21456
55 5HYR EST 4.26357
56 4MGA 27L 4.31373
57 4MG9 27K 4.31373
58 4MG7 27H 4.31373
59 4MGD 27N 4.31373
60 4MC3 28U 4.33333
61 2CDC XYS 4.33333
62 1A05 IPM 4.33333
63 3JU6 ARG 4.33333
64 4TV1 36M 4.38247
65 3UUD EST 4.38247
66 5F5N 5VD 4.49827
67 2O1O RIS 4.66667
68 3CV2 COA 4.66667
69 6MVU K4V 4.66667
70 3A8H TAY 4.71698
71 5IKH 6BW 5
72 3KCG NTP 5
73 5UC9 MYR 5.30973
74 1RM8 BAT 5.32544
75 1YHM AHD 5.33333
76 3W5N RAM 5.33333
77 1OW4 2AN 5.42636
78 1HBK COA 5.61798
79 4KWD JF2 5.66667
80 4DXJ IPE 5.66667
81 4DXJ 0M9 5.66667
82 4JZB P2H 5.66667
83 6GBX S77 5.66667
84 1RQJ RIS 5.68562
85 2ZCQ B65 5.80205
86 4J26 EST 5.83333
87 3KRO DST 5.83942
88 3KRO IPE 5.83942
89 6CGN DA 6
90 2BO4 FLC 6
91 6CB2 OLC 6.14334
92 1JAY F42 6.60377
93 3KB9 BTM 6.66667
94 3WRB GDE 6.66667
95 2I6U NVA 6.84039
96 3V66 D3A 7
97 3GQT UFO 7
98 4OKZ 3E9 7.33333
99 1UOU CMU 7.33333
100 4DE3 DN8 7.60456
101 1R6N 434 8.05687
102 1W1A NDG 8.17121
103 3V1V GST 8.33333
104 3WCA FPS 8.33333
105 2UW1 GVM 8.33333
106 4OGQ 7PH 8.93855
107 3P5P A3C 9
108 1YP1 LYS ASN LEU 9.40594
109 5GUE GGS 9.66667
110 3UXM 0DN 9.95261
111 3LDW IPE 10
112 3LDW ZOL 10
113 1XZ3 ICF 10.3448
114 4V1F BQ1 10.4651
115 5C1M CLR 10.473
116 3SDV 911 12
117 4EKQ NPO 12.2995
118 5M36 9SZ 13.1579
119 2BOS GLA GAL GLC NBU 13.2353
120 2BOS GLA GAL GLC 13.2353
121 1N20 3AG 13.6667
122 2Y69 CHD 16.4948
123 6B04 C6J 18
124 5UV1 0FV 18.3333
125 5Z84 CHD 18.8235
126 5W97 CHD 18.8235
127 5ZCO CHD 18.8235
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