Receptor
PDB id Resolution Class Description Source Keywords
1YRE 2.15 Å NON-ENZYME: OTHER HYPOTHETICAL PROTEIN PA3270 FROM PSEUDOMONAS AERUGINOSA IN C WITH COA PSEUDOMONAS AERUGINOSA APC5563 PA3270 MIDWEST CENTER FOR STRUCTURAL GENOMICS MSCPROTEIN STRUCTURE INITIATIVE PSI MCSG STRUCTURAL GENOMICUNKNOWN FUNCTION
Ref.: THE CRYSTAL STRUCTURE OF HYPOTHETICAL PROTEIN PA327 PSEUDOMONAS AERUGINOSA IN COMPLEX WITH COA TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:601;
B:602;
C:603;
D:604;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YRE 2.15 Å NON-ENZYME: OTHER HYPOTHETICAL PROTEIN PA3270 FROM PSEUDOMONAS AERUGINOSA IN C WITH COA PSEUDOMONAS AERUGINOSA APC5563 PA3270 MIDWEST CENTER FOR STRUCTURAL GENOMICS MSCPROTEIN STRUCTURE INITIATIVE PSI MCSG STRUCTURAL GENOMICUNKNOWN FUNCTION
Ref.: THE CRYSTAL STRUCTURE OF HYPOTHETICAL PROTEIN PA327 PSEUDOMONAS AERUGINOSA IN COMPLEX WITH COA TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 1YRE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1YRE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1YRE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YRE; Ligand: COA; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1yre.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TIQ COA 0.000003049 0.56246 None
2 4QC6 30N 0.000000205 0.5499 None
3 1GHE ACO 0.00001627 0.52881 None
4 2B4D COA 0.00001136 0.52864 None
5 2B4B COA 0.00004941 0.47652 None
6 5JPH COA 0.0009331 0.44414 None
7 2VBQ BSJ 0.000004297 0.42935 None
8 4ZGM 32M 0.03693 0.40265 None
9 4F4S EFO 0.02326 0.40034 None
10 4JF5 FLC 0.009814 0.40624 1.01523
11 2Q4V ACO 0.00003242 0.4497 1.17647
12 3F8K COA 0.0003238 0.42598 2.5
13 2ZPA ACO 0.005854 0.41243 2.53807
14 1NF8 BOG 0.02933 0.40305 2.53807
15 4NSQ COA 0.004764 0.40895 2.63158
16 1CM0 COA 0.002598 0.42876 2.97619
17 4H6U ACO 0.001239 0.41778 3.04569
18 5CQG 55C 0.02406 0.40621 3.04569
19 1BOB ACO 0.0002132 0.43052 3.5533
20 1QO8 FAD 0.03039 0.40149 3.5533
21 4KVX ACO 0.000004119 0.48153 3.84615
22 5GK9 ACO 0.0004623 0.4082 4
23 3ZJ0 ACO 0.000001877 0.57326 4.06091
24 4U9W COA 0.00001558 0.46786 4.06091
25 1TV5 N8E 0.01086 0.42827 4.06091
26 4RW3 TDA 0.01175 0.42528 4.06091
27 5KOH HCA 0.01849 0.40281 4.06091
28 4GVF NDG 0.01246 0.40138 4.06091
29 4GVF NAG 0.01246 0.40138 4.06091
30 5HGZ ACO 0.000024 0.52337 4.56853
31 4AVB ACO 0.00004153 0.45255 4.56853
32 2HHP FLC 0.0005288 0.44952 4.56853
33 4RI1 ACO 0.000009273 0.50562 4.83871
34 3TE4 ACO 0.0004942 0.42585 5.07614
35 1C3V PDC 0.02349 0.4024 5.07614
36 5UGW GSH 0.0008733 0.50073 5.71429
37 4I67 G G G RPC 0.00896 0.41225 5.74713
38 3N7S 3N7 0.01596 0.42075 6.08696
39 1P0H COA 0.0001737 0.52587 6.09137
40 1P0H ACO 0.0001804 0.52587 6.09137
41 2FT0 ACO 0.0002724 0.46817 6.09137
42 4B5P ACO 0.0005858 0.46423 7.61421
43 3ETG GLU 0.04066 0.40277 8.12183
44 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.04024 0.40113 8.62944
45 3FAL REA 0.01064 0.40076 8.62944
46 1QSM ACO 0.000006346 0.47484 9.86842
47 5OCA 9QZ 0.02161 0.42044 11.1675
48 4UA3 COA 0.00002871 0.48662 12.8866
49 2ZW5 COA 0.00002334 0.47762 13.198
50 2WPW ACO 0.0001358 0.48164 13.7056
51 1FM9 570 0.009691 0.41268 13.7056
52 3H0A D30 0.01277 0.40319 13.7056
53 3G9E RO7 0.0196 0.40194 13.7056
54 2WPX ACO 0.0001348 0.47646 14.2132
55 3W9F I3P 0.04673 0.40604 14.2132
56 1I1D COA 0.0004362 0.42556 15.528
57 5LWY OLB 0.009491 0.40303 16.8067
58 2CNT COA 0.00004651 0.50835 17.5
59 1N71 COA 0.0004821 0.43919 18.8889
60 4XPL ACO 0.0000071 0.53217 26.3804
61 1S7N COA 0.0000006677 0.55485 42.8571
Pocket No.: 2; Query (leader) PDB : 1YRE; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1yre.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1YRE; Ligand: COA; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 1yre.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Y2H SAH 0.02488 0.40305 2.03046
2 1CJW COT 0.009095 0.41132 3.01205
3 1M2Z BOG 0.02647 0.41916 3.5533
4 3B6R CRN 0.01092 0.40946 4.06091
5 4KOT CE3 0.00001934 0.40231 4.32099
6 1BO4 COA 0.01116 0.40767 4.7619
7 3PMA SCR 0.01587 0.40576 5.07614
8 5FJJ MAN 0.009978 0.44858 5.58376
9 2YNC YNC 0.009864 0.41819 5.58376
10 4C2X NHW 0.01338 0.41598 5.58376
11 3KDU NKS 0.01641 0.41786 7.61421
12 3ETG GTP 0.01962 0.41243 8.12183
13 4PSW COA 0.003363 0.41076 10.5263
Pocket No.: 4; Query (leader) PDB : 1YRE; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1yre.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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