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Receptor
PDB id Resolution Class Description Source Keywords
3VKC 1.66 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOEO5 SOAKED WITH PYROPHOSPHATE STREPTOMYCES GHANAENSIS TIM BARREL TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISM OF THE ANTIBIOTIC-SYNTH ENZYME MOEO5 FROM CRYSTAL STRUCTURES OF DIFFERENT C ANGEW.CHEM.INT.ED.ENGL. V. 51 4157 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FPQ A:900;
B:900;
Valid;
Valid;
none;
none;
submit data
390.408 C18 H31 O7 P CC(=C...
MG A:700;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
POP B:800;
Invalid;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VKC 1.66 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOEO5 SOAKED WITH PYROPHOSPHATE STREPTOMYCES GHANAENSIS TIM BARREL TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISM OF THE ANTIBIOTIC-SYNTH ENZYME MOEO5 FROM CRYSTAL STRUCTURES OF DIFFERENT C ANGEW.CHEM.INT.ED.ENGL. V. 51 4157 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FPQ; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FPQ 1 1
2 DSL 0.648148 0.782609
3 FJP 0.648148 0.8
4 0K3 0.648148 0.782609
5 GRG 0.539683 0.826087
6 FPP 0.539683 0.826087
7 VTP 0.539683 0.808511
8 OTP 0.539683 0.808511
9 ZTP 0.539683 0.808511
10 FII 0.5 0.683333
11 GPP 0.47619 0.804348
12 FFF 0.430556 0.77551
13 GGS 0.426471 0.734694
14 FPS 0.426471 0.734694
15 FHP 0.421875 0.73913
16 MGM 0.407895 0.745455
17 C30 0.406593 0.656716
18 FGG 0.405405 0.77551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VKC; Ligand: FPQ; Similar sites found with APoc: 192
This union binding pocket(no: 1) in the query (biounit: 3vkc.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1FDJ 13P 1.04895
2 4UTW RFW 1.31004
3 1TRD PGH 1.6
4 1P4V GLY 1.74825
5 3PDT ADP 1.81818
6 6CED EYA 1.86916
7 3H55 GLA 2.0979
8 1GVF PGH 2.0979
9 5HVJ ANP 2.0979
10 1U6R ADP 2.0979
11 3PUR 2HG 2.0979
12 5GLT BGC GAL NAG GAL 2.11268
13 1LYX PGA 2.41935
14 1LBF 137 2.42915
15 1VHN FMN 2.44755
16 1OYB HBA 2.44755
17 2XMY CDK 2.44755
18 2B56 U5P 2.44755
19 5X1M THG 2.44755
20 1SR9 KIV 2.44755
21 4FFG 0U8 2.44755
22 1OYB FMN 2.44755
23 3SCH TB6 2.52525
24 4XZ9 G3P 2.69058
25 5A5W GUO 2.7668
26 2HSA FMN 2.7972
27 5XVG 8FX 2.7972
28 4HKP TKW 2.7972
29 4HKP 16B 2.7972
30 5UN9 NHT 2.7972
31 3WWX DIA 2.7972
32 4DBH OXL 2.7972
33 5FUI APY 3.0303
34 4UTU LRY 3.05677
35 2Q8Z NUP 3.14685
36 1ICP FMN 3.14685
37 3BW2 FMN 3.14685
38 1QPB TPP 3.14685
39 1QPB PYM 3.14685
40 3TKY N7I 3.14685
41 3KDN CAP 3.14685
42 5TV6 PML 3.33333
43 1DQX BMP 3.37079
44 5XEG AKG 3.4632
45 2VK4 TPP 3.4965
46 5OCS FMN 3.4965
47 4YZC STU 3.4965
48 4EWN 0VR 3.55731
49 5EYW PGA 3.61446
50 2FLI DX5 3.63636
51 1IGJ DGX 3.65297
52 3MI2 PFU 3.84615
53 5N9Z CAP 3.84615
54 2QCD U5P 3.84615
55 1OVD ORO 3.84615
56 1OVD FMN 3.84615
57 6BKA FMN 3.84615
58 4YCA NDP 3.84615
59 1X1Z BMP 3.96825
60 5KJW 53C 3.98126
61 5CSS G3P 3.9823
62 1QDS PGA 3.98406
63 6D61 4AA 4.10256
64 5E5U MLI 4.16667
65 1KTC NGA 4.1958
66 4ORM FMN 4.1958
67 4ORM 2V6 4.1958
68 4ORM ORO 4.1958
69 1TV5 FMN 4.1958
70 5X7Q GLC GLC GLC GLC 4.1958
71 3U6W KIV 4.1958
72 1GTE FMN 4.1958
73 1GTE IUR 4.1958
74 5X7Q GLC GLC GLC GLC GLC 4.1958
75 4Z87 5GP 4.1958
76 1Z44 FMN 4.1958
77 3DU4 KAP 4.1958
78 4JOB TLA 4.1958
79 4Z0G 5GP 4.1958
80 1Z48 FMN 4.1958
81 1Z41 FMN 4.1958
82 3EEB IHP 4.30622
83 1RZ1 NAD 4.34783
84 3OVR 5SP 4.38596
85 1TIQ COA 4.44444
86 5T9C G3P 4.47761
87 4IGH ORO 4.54545
88 4IGH 1EA 4.54545
89 4IGH FMN 4.54545
90 1UUO FMN 4.54545
91 1UUO ORO 4.54545
92 1UUO BRF 4.54545
93 2Q3O FMN 4.54545
94 2GOU FMN 4.54545
95 2V68 CAP 4.54545
96 2V63 CAP 4.54545
97 2V6A CAP 4.54545
98 2V67 CAP 4.54545
99 1JCM 137 4.6332
100 3AXK NDP 4.65116
101 1WDD CAP 4.6875
102 4YMZ 13P 4.78088
103 1UJP CIT 4.79705
104 2PNC CLU 4.8951
105 5W4W 9WG 4.8951
106 4CW5 FMN 4.8951
107 1PVN MZP 4.8951
108 3BJE URA 4.8951
109 2CDO GAL AAL GAL AAL GAL AAL 4.8951
110 5JSP DQY 4.97512
111 3EXS 5RP 4.97738
112 1Q6O LG6 5.09259
113 4I9A NCN 5.20833
114 1W3T 3GR 5.24476
115 2BTM PGA 5.24476
116 3S5Y DGJ 5.24476
117 2JIG PD2 5.35714
118 5HWV MBN 5.38462
119 1OX5 1PR 5.59441
120 2ZRU FMN 5.59441
121 3KRU FMN 5.59441
122 2C49 ADN 5.59441
123 4GN8 ASO 5.59441
124 2YPI PGA 5.66802
125 1LOR BMP 5.70175
126 6BVE PGA 5.71429
127 1O68 KIV 5.81818
128 4BI7 PGA 5.83658
129 1DBT U5P 5.85774
130 1OFD FMN 5.94406
131 4Q4K FMN 5.94406
132 1IR1 CAP 5.94406
133 1OFD AKG 5.94406
134 1CX9 NHP 5.97015
135 5XWV 8H6 6.25
136 3B0P FMN 6.28571
137 4AMW 5DI 6.29371
138 4QNW FMN 6.29371
139 2IHU TP9 6.29371
140 5AHN IMP 6.64336
141 1BWV CAP 6.64336
142 5GVH FMN 7.00637
143 1SW0 PGA 7.25806
144 3JQQ A2P 7.34266
145 5ZQS XYP 7.34266
146 2FR1 NDP 7.34266
147 4ZS4 ATP 7.34266
148 2Z6I FMN 7.34266
149 3UWV 2PG 7.66284
150 2ADA HPR 7.69231
151 4M5P FMN 7.69231
152 6FC1 MGP 7.8125
153 1UZD CAP 8.04196
154 1IR2 CAP 8.04196
155 2VDH CAP 8.04196
156 1O5R FR9 8.04196
157 1UZH CAP 8.04196
158 6GNO XDI 8.14815
159 1IA9 ANP 8.21429
160 3TAO PGH 8.2397
161 4O12 2QG 8.39161
162 4M1U A2G MBG 8.57143
163 4RQL SNE 8.74126
164 1V1A KDG 8.74126
165 3W9Z FMN 8.74126
166 3SAO NKN 8.75
167 1VKF CIT 9.04255
168 2TPS TPS 9.2511
169 1W8S FBP 9.5057
170 2C6Q NDP 9.79021
171 1APZ ASP 9.92908
172 2Z6J FMN 10.4895
173 2OEM 1AE 10.8392
174 5TCI MLI 10.8696
175 5T7I LAT NAG GAL 10.9677
176 2Y88 2ER 11.0656
177 6FOF LAT 11.2245
178 3QMN A3P 11.6279
179 4PTN GXV 12.2378
180 6FOG OXL 12.9464
181 2GJN NIS 13.6364
182 2GJN FMN 13.6364
183 2AGC DAO 15.4321
184 5CIC 51R 15.7407
185 3C8F MT2 16.4336
186 2E27 AB0 16.6667
187 2Q3R FMN 16.7832
188 3I7V ATP 17.1642
189 1RBL CAP 22.0183
190 4NAE 1GP 32.1678
191 4JEJ 1GP 33.1967
192 2F6U CIT 33.2168
Pocket No.: 2; Query (leader) PDB : 3VKC; Ligand: FPQ; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 3vkc.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZZQ TRP None
2 3ZZL TRP None
3 5DQ8 FLF 2.5
4 5M42 FMN 2.86738
5 4M69 ANP 3.14685
6 2I74 MAN MAN MAN MAN 3.4965
7 2VQ5 HBA 3.84615
8 1YKD CMP 4.54545
9 3MJY IJZ 5.24476
10 3MJY FMN 5.24476
11 4WOE ADP 5.94406
12 1H8S AIC 7.14286
13 4OHB 5HM 16.3158
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