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Receptor
PDB id Resolution Class Description Source Keywords
3O2K 2.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF BREVIANAMIDE F PRENYLTRANSFERASE COMPLE BREVIANAMIDE F AND DIMETHYLALLYL S-THIOLODIPHOSPHATE ASPERGILLUS FUMIGATUS PT BARREL BREVIANAMIDE F PRENYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF AN ENZYMATIC PRENYL REACTION IDENTIFIES A REACTION CHAMBER WITH MODIFIA SPECIFICITY. J.AM.CHEM.SOC. V. 132 17849 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:476;
A:477;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
DST A:501;
Valid;
none;
submit data
264.174 C5 H14 O6 P2 S CC(C)...
MES A:475;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
QRP A:502;
Valid;
none;
submit data
283.325 C16 H17 N3 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O2K 2.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF BREVIANAMIDE F PRENYLTRANSFERASE COMPLE BREVIANAMIDE F AND DIMETHYLALLYL S-THIOLODIPHOSPHATE ASPERGILLUS FUMIGATUS PT BARREL BREVIANAMIDE F PRENYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF AN ENZYMATIC PRENYL REACTION IDENTIFIES A REACTION CHAMBER WITH MODIFIA SPECIFICITY. J.AM.CHEM.SOC. V. 132 17849 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 3O2K - DST C5 H14 O6 P2 S CC(C)CCS[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 3O2K - DST C5 H14 O6 P2 S CC(C)CCS[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3O2K - DST C5 H14 O6 P2 S CC(C)CCS[P....
2 3I4X - DST C5 H14 O6 P2 S CC(C)CCS[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DST; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DST 1 1
2 ISY 0.475 0.820513
3 IPR 0.425 0.837838
Ligand no: 2; Ligand: QRP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 QRP 1 1
2 CHQ 0.506494 0.903846
3 TYP 0.480519 0.87037
4 1GB 0.433735 0.709091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O2K; Ligand: QRP; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 3o2k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2D1S SLU 1.47679
2 3ATY FMN 1.58311
3 5LRT ADP 1.68776
4 5OES ADP 1.89873
5 4TMC HBA 1.98511
6 5WO4 B7V 2.31788
7 1QY1 PRZ 2.87356
8 1XF1 CIT 2.95359
9 3A2Q ACA ACA 2.95359
10 5MST FUM 3.16456
11 4S28 SAH 3.16456
12 4S28 AIR 3.16456
13 2P8B NSK 3.25203
14 5N6N SUC 3.33333
15 3AB4 THR 3.37079
16 2HGS ADP 3.37553
17 5FI4 5XV 3.5865
18 2Q7D ANP 4.33526
19 3E85 BSU 4.43038
20 3UZO GLU 4.46927
21 4PMZ BXP 4.9505
22 3EPO MP5 5.48523
23 5MLR GRQ 6.56934
24 1FIQ MTE 8
25 1FIQ SAL 8
26 5LY1 PPI 8.13648
27 1GT4 UNA 8.1761
28 5L92 C0R 8.53659
29 5L92 MLA 8.53659
30 1V6A TRE 9.03614
31 5HZX 2GE 9.09091
32 6A3J SOE 9.7561
33 3A7R LAQ 15.727
34 6CWH 6LA 21.978
Pocket No.: 2; Query (leader) PDB : 3O2K; Ligand: QRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3o2k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3O2K; Ligand: DST; Similar sites found with APoc: 153
This union binding pocket(no: 3) in the query (biounit: 3o2k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL None
2 2BOS GLA GAL GLC None
3 1PT2 SUC 1.34228
4 2WSA MYA 1.36986
5 2WSA 646 1.36986
6 4JH6 FCN 1.44928
7 4WUP 3UF 1.53846
8 1PN0 IPH 1.68776
9 1GQG DCD 1.71429
10 5DRB 5FJ 1.71821
11 5T8O 76Z 1.7192
12 4YZC STU 1.7284
13 2FB3 GTP 1.76471
14 3VHE 42Q 1.94986
15 1TV5 FMN 2.0316
16 4BVA T3 2.08955
17 1REQ DCA 2.1097
18 1V08 NTZ 2.1097
19 3ZGJ RMN 2.15633
20 4UXL 5P8 2.17391
21 5FBN 5WF 2.21402
22 2R5V HHH 2.2409
23 2JEN GLC GLC BGC XYS BGC XYS 2.29885
24 3OIX FMN 2.31884
25 5LIA 6XN 2.53165
26 1SQI 869 2.54453
27 1T27 PCW 2.58303
28 4WW8 VD9 2.6616
29 4Q0P 0MK 2.69231
30 2YAK OSV 2.80702
31 2ZSC BTN 2.83688
32 4LIT AKG 2.9484
33 5X7Q ACR 2.95359
34 5X7Q GLC GLC GLC GLC 2.95359
35 4FHD 0TT 2.98913
36 4FHD EEM 2.98913
37 2P7Q GG6 3.00752
38 5O5Y GLC 3.01724
39 2WA4 069 3.15186
40 2I6A 5I5 3.18841
41 4Y24 TD2 3.24675
42 4QDF 30Q 3.33333
43 4QDC ASD 3.33333
44 3N0Y APC 3.35196
45 2GVJ DGB 3.37553
46 2OBD PCW 3.37553
47 1U6R ADP 3.42105
48 3C3N FMN 3.52564
49 5DXT 5H5 3.5865
50 5BO9 SIA GAL NGS 3.71517
51 3OYW TDG 3.73134
52 4MNS 2AX 3.77358
53 2NNQ T4B 3.81679
54 3PG7 PTY 3.90625
55 2X32 OTP 3.91061
56 4MPO AMP 3.92157
57 1VA6 ADP 4.00844
58 2YG2 FLC 4.06977
59 2YG2 S1P 4.06977
60 4YHO 4CC 4.10959
61 4P25 FUC GAL NAG FUC 4.30464
62 3SAO NKN 4.375
63 2IGA XXP 4.38356
64 2IGA XX2 4.38356
65 2IGA XX3 4.38356
66 2HZQ STR 4.5977
67 2OJW ADP 4.6875
68 1Y0G 8PP 4.71204
69 4NV7 COA 4.80769
70 4JR7 GNP 4.81283
71 4ZS4 ATP 4.88599
72 5E2N V14 4.94297
73 4PMZ BXP 4.9505
74 4Y8D 49J 5
75 4M1U A2G MBG 5.05051
76 5A65 TPP 5.06912
77 2ZL7 FUC GAL NGA 5.08475
78 3QRC SCR 5.09554
79 5Z46 8XL 5.17799
80 5Z46 GST 5.17799
81 4O12 2QG 5.18962
82 2TPS TPS 5.28634
83 3STK PLM 5.30303
84 5GP0 GPP 5.36913
85 5BU3 4W9 5.43478
86 2VQ5 HBA 5.47264
87 5UR6 8KM 5.52486
88 5IXH OTP 5.59006
89 1WUB OTP 5.61798
90 3E2M E2M 5.94595
91 4QCK ASD 5.95855
92 3MTX PGT 5.96026
93 5TBM 79A 5.98291
94 1DE6 RNS 6.10329
95 2G30 ALA ALA PHE 6.11814
96 3PQB VGP 6.11814
97 1KGI T4A 6.29921
98 5IH9 6BF 6.56716
99 1QCA FUA 6.57277
100 3ZXR P3S 6.96203
101 3ZXR IQ1 6.96203
102 4O9S 2RY 6.97674
103 1GP6 QUE 7.02247
104 3KYG 5GP 5GP 7.04846
105 4RYV ZEA 7.09677
106 4MLO PAM 7.24638
107 4AZP A9M 7.24638
108 2CM4 RCL 7.33333
109 2CDO GAL AAL GAL AAL GAL AAL 7.5
110 5ZM4 AKG 7.51634
111 4XCB HY0 7.66284
112 5GM5 CBI 7.72727
113 3RGA LSB 7.77385
114 2C3W GLC GLC GLC GLC 7.84314
115 2BWA GLC BGC 7.92952
116 3RUG DB6 8.08081
117 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
118 5JFS 6K0 8.11688
119 1GT4 UNA 8.1761
120 1ERB ETR 8.19672
121 1QIN GIP 8.74317
122 5HZ9 5M8 8.88889
123 5HA0 LTD 8.97436
124 4WVW SLT 9.02778
125 4C2V YJA 9.09091
126 4WZH FMN 9.2219
127 1Y7P RIP 9.41704
128 3B1Q NOS 9.5092
129 6GNO XDI 9.62963
130 2X34 UQ8 9.94475
131 5H5A 6OU 10.4167
132 1N07 FMN 10.4294
133 5XVG 8FX 10.9215
134 1J3R 6PG 11.0526
135 2FTB OLA 11.2
136 4AZC NGW 11.3122
137 5DEY 59T 11.7845
138 1MH5 HAL 11.8721
139 2QL9 CIT 12.3711
140 5ML3 DL3 12.7517
141 5GLT BGC GAL NAG GAL 13.0282
142 4U03 GTP 13.1148
143 4LA7 A1O 14.5015
144 4R3U 3HC 14.557
145 4R3U 3KK 14.557
146 4WW7 AMP 14.9733
147 3ORK AGS 16.0772
148 2GOO NDG 18.6275
149 5U98 1KX 22.2222
150 2YJ0 420 23.1884
151 4XIZ LPP 24.2857
152 1JIF CU BLM 31.9672
153 4K3H 1OM 32.2034
Pocket No.: 4; Query (leader) PDB : 3O2K; Ligand: DST; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3o2k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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