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Receptor
PDB id Resolution Class Description Source Keywords
2J1P 1.8 Å EC: 7.-.-.- GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA IN COMPLEX WITH GGPP SINAPIS ALBA TRANSFERASE ISOPRENE BIOSYNTHESIS MULTIFUNCTIONAL ENZYME CAROTENOID BIOSYNTHESIS ISOPRENYL TRANSTRANSFERASE ISOPREDIPHOSPHATE SYNTHASE TRANSIT PEPTIDE CHLOROPLAST GERANYLDIPHOSPHATE
Ref.: STRUCTURE AND REACTION GEOMETRY OF GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA. BIOCHEMISTRY V. 45 15197 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME B:1305;
B:1306;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
GRG A:1308;
Valid;
none;
submit data
450.443 C20 H36 O7 P2 CC(=C...
PGO B:1303;
B:1304;
Invalid;
Invalid;
none;
none;
submit data
76.094 C3 H8 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J1P 1.8 Å EC: 7.-.-.- GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA IN COMPLEX WITH GGPP SINAPIS ALBA TRANSFERASE ISOPRENE BIOSYNTHESIS MULTIFUNCTIONAL ENZYME CAROTENOID BIOSYNTHESIS ISOPRENYL TRANSTRANSFERASE ISOPREDIPHOSPHATE SYNTHASE TRANSIT PEPTIDE CHLOROPLAST GERANYLDIPHOSPHATE
Ref.: STRUCTURE AND REACTION GEOMETRY OF GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA. BIOCHEMISTRY V. 45 15197 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2J1P - GRG C20 H36 O7 P2 CC(=CCC/C(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2J1P - GRG C20 H36 O7 P2 CC(=CCC/C(....
2 3OAB - IPE C5 H12 O7 P2 CC(=C)CCO[....
3 3KRC - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3KRF - IPE C5 H12 O7 P2 CC(=C)CCO[....
5 3KRP - GPP C10 H20 O7 P2 CC(=CCC/C(....
6 3KRO - IPE C5 H12 O7 P2 CC(=C)CCO[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2J1P - GRG C20 H36 O7 P2 CC(=CCC/C(....
2 3OAB - IPE C5 H12 O7 P2 CC(=C)CCO[....
3 3KRC - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3KRF - IPE C5 H12 O7 P2 CC(=C)CCO[....
5 3KRP - GPP C10 H20 O7 P2 CC(=CCC/C(....
6 3KRO - IPE C5 H12 O7 P2 CC(=C)CCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GRG; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 OTP 1 0.975
2 GRG 1 1
3 ZTP 1 0.975
4 FPP 1 1
5 VTP 1 0.975
6 GPP 0.911111 0.974359
7 DSL 0.744681 0.9
8 FJP 0.744681 0.923077
9 0K3 0.744681 0.9
10 FDF 0.727273 0.904762
11 FFF 0.714286 0.928571
12 FGG 0.590164 0.928571
13 2CF 0.57377 0.928571
14 FPF 0.57377 0.928571
15 10D 0.568627 0.785714
16 10E 0.568627 0.702128
17 MGM 0.5625 0.764706
18 DMA 0.5625 0.846154
19 A4S 0.558824 0.698113
20 3E9 0.555556 0.951219
21 FPS 0.551724 0.880952
22 GGS 0.551724 0.880952
23 H6P 0.54902 0.785714
24 FPQ 0.539683 0.826087
25 10G 0.538462 0.767442
26 FII 0.507937 0.666667
27 GST 0.482759 0.857143
28 PS7 0.48 0.906977
29 FHP 0.473684 0.761905
30 1NH 0.457831 0.770833
31 0FV 0.442623 0.904762
32 LA6 0.442623 0.904762
33 749 0.428571 0.897436
34 SZH 0.428571 0.655172
35 9GB 0.415094 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J1P; Ligand: GRG; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 2j1p.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1DTL BEP None
2 1M48 FRG None
3 4WG0 CHD None
4 1YRX FMN None
5 5NNT DPV None
6 3KO0 TFP None
7 3KP6 SAL None
8 3AQT RCO 1.22449
9 2GBB CIT 1.28205
10 4JLZ UTP 1.36519
11 1NF8 BOG 1.44928
12 1MT1 AG2 1.76991
13 1N13 AG2 1.76991
14 2QQC AG2 1.78571
15 2QQD AG2 1.78571
16 5NM7 GLY 1.8797
17 5W7B MYR 2.04778
18 3SI2 PBD 2.04778
19 5UGW GSH 2.28571
20 1ZED PNP 2.38908
21 4COL DTP 2.38908
22 3RMK BML 2.38908
23 6GBX S77 2.38908
24 4ZGM 32M 2.45902
25 2Y7I ARG 2.62009
26 3O01 DXC 2.73038
27 1HSR BHO 2.73038
28 5OLK DTP 2.73038
29 3B6C SDN 2.99145
30 2WOR 2AN 3
31 3KYQ DPV 3.01508
32 1Q7E MET 3.03738
33 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.07167
34 5OSW DIU 3.07167
35 3ETG GTP 3.07167
36 4OOE FOM 3.07167
37 2XUA SHF 3.38346
38 5AZC PGT 3.41297
39 1J78 OLA 3.41297
40 4XDA ADP 3.41297
41 3PB9 1BN 3.41297
42 2JC9 ADN 3.41297
43 4DE3 DN8 3.42205
44 4YMX ARG 3.46154
45 4AIG FLX 3.48259
46 2BYC FMN 3.64964
47 2XN5 FUN 3.75427
48 5IM3 DTP 3.75427
49 3HP9 CF1 3.75427
50 3CEV ARG 3.75427
51 1ZEI CRS 3.77358
52 1XX4 BAM 3.83142
53 6CB2 OLC 4.09556
54 5ERM 210 4.09556
55 1TV5 N8E 4.09556
56 4OAS 2SW 4.16667
57 5V4R MGT 4.32099
58 2BCG GER 4.36893
59 3LL5 IP8 4.41767
60 3AI3 SOE 4.56274
61 3P9T TCL 4.56621
62 1XZ3 ICF 4.5977
63 5OCA 9QZ 4.7619
64 6BR8 6OU 4.7619
65 6CGN DA 4.77816
66 2E2P ADP 4.77816
67 6AYI C3G 5.02513
68 1JGS SAL 5.07246
69 3UPY FOM 5.11945
70 3QDC RET 5.43933
71 1I0B PEL 5.46075
72 2V57 PRL 5.78947
73 4YUS FMN 5.80205
74 5B0I BOG 6.14334
75 1NU4 MLA 6.18557
76 5V3Y 5V8 6.29371
77 5FPN KYD 6.48464
78 3A51 VDY 6.48464
79 5LX9 OLB 6.51466
80 5M37 9SZ 6.52174
81 1NBU PH2 6.72269
82 1HBK MYR 6.74157
83 4LY9 1YY 7.16724
84 5LWY OLB 7.47664
85 2WDA L42 7.50853
86 3G6N MET ALA SER 7.50853
87 2D5X L35 7.80142
88 3RET PYR 7.92079
89 3RET SAL 7.92079
90 4OGQ 7PH 8.125
91 4OGQ 1O2 8.125
92 1ZPD CIT 8.19113
93 3ET1 ET1 8.59107
94 3SP6 IL2 8.77193
95 2RH1 CLR 8.87372
96 3RV5 DXC 8.98876
97 4MRP GSH 9.89761
98 3L1N PLM 10.3093
99 4O4Z N2O 10.3896
100 3W54 RNB 11.2628
101 5X80 SAL 11.875
102 6AYH C3G 11.9403
103 4YSX E23 12.234
104 2Y69 CHD 12.8571
105 2PRG BRL 12.9151
106 1M2Z BOG 13.2296
107 6GMN F4E 13.4615
108 2VWA PTY 14.8515
109 1XVB 3BR 15.6997
110 1LNX URI 16.0494
111 1T0S BML 16.2791
112 3KPE TM3 17.6471
113 5Z84 CHD 19.5652
114 5ZCO CHD 19.5652
115 5W97 CHD 19.5652
116 3TL1 JRO 20.1258
117 1UO5 PIH 20.5882
118 1UO4 PIH 20.5882
119 4DXJ 0M9 23.2082
120 4DXJ IPE 23.2082
121 5M36 9SZ 23.6842
122 2P1C GG3 23.8908
123 4LPG 1MV 30.3754
124 4JZX 476 30.3754
125 4K10 NI9 30.3754
126 4JZB P2H 30.3754
127 4JZB IPE 30.3754
128 4JZX IPE 30.3754
129 1UBY DMA 30.7167
130 2CB8 MYA 31.0345
131 3WJO IPE 37.5427
132 2Z7I 742 38.2253
133 1RQJ RIS 49.4881
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