Receptor
PDB id Resolution Class Description Source Keywords
3X1J 2.33 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) WITH ACCOA FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA 2192 ROSSMANN FOLD TRANSFERASE
Ref.: TRANSITION OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERAS CATALYTIC TO ALLOSTERIC STATE IS CHARACTERIZED BY T COMPLEX FORMATION IN PSEUDOMONAS AERUGINOSA BIOCHIM.BIOPHYS.ACTA V.1864 773 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS C:202;
A:207;
A:208;
B:204;
B:203;
A:206;
B:202;
C:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
ACO A:201;
B:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 8.4 uM
809.571 C23 H38 N7 O17 P3 S CC(=O...
GOL A:205;
A:204;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:203;
A:202;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
PEG A:209;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3X1M 2.5 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE/ PSEUDOMONAS AERUGINOSA WITH COA PSEUDOMONAS AERUGINOSA 2192 ROSSMANN FOLD TRANSFERASE TRANSFERASE
Ref.: TRANSITION OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERAS CATALYTIC TO ALLOSTERIC STATE IS CHARACTERIZED BY T COMPLEX FORMATION IN PSEUDOMONAS AERUGINOSA BIOCHIM.BIOPHYS.ACTA V.1864 773 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
4 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
5 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
6 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
7 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
8 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
9 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
10 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
11 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
12 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
13 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
15 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
2 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
6 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
7 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
8 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
9 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
10 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
11 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
12 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
13 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
14 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
15 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
16 1O6B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
18 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
20 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
21 4NAU - 2W3 C25 H26 Cl2 N6 O4 CCc1cc(nc(....
22 4NAH - 2VJ C24 H25 Cl2 N5 O3 S CCc1cc(nc(....
23 3F3M - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
24 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
26 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
27 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
28 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3X1M; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3x1m.bio1) has 83 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3X1M; Ligand: COA; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3x1m.bio1) has 114 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G27 BB1 0.02565 0.41623 5.66038
2 2X1L MET 0.01871 0.44788 10.6918
3 3HL4 CDC 0.02091 0.4178 20.7547
Pocket No.: 3; Query (leader) PDB : 3X1M; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3x1m.bio1) has 90 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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