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 (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6CHO ic50 = 167 nM F14 C21 H21 N5 O3 CC1=Nc2nc(....
2 6CHL Kd = 9 nM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
3 6CCN ic50 = 30 uM EXS C15 H21 N3 O4 CC(C)(CO)[....
4 6CCM ic50 = 5.6 uM EXP C13 H12 Br N5 O CC1=Nc2nc(....
5 6CHN Kd = 11 nM F1D C22 H25 N7 O4 CC1=Nc2nc(....
6 6B7C Kd = 7.2 uM CWP C13 H16 N6 Cc1ccc2c(n....
7 6B7A Kd = 32 uM CWM C8 H8 N2 O Cc1[nH]c2c....
8 6CCL ic50 = 273 uM EXG C13 H11 N3 c1ccc(cc1)....
9 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
10 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 6CCK ic50 = 0.037 uM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
12 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
13 6CHQ ic50 = 4.4 uM F0V C20 H19 Cl N5 Cc1ccc(cc1....
14 6CCQ ic50 = 0.25 uM EX7 C15 H13 Cl N2 O c1cc(cc(c1....
15 6CHP Kd = 0.075 nM F0Y C24 H28 N6 O2 Cc1ccc2c(n....
16 6CCS ic50 = 230 uM EXD C8 H5 F3 N2 O c1cc2c(c(c....
17 6CKW Kd = 0.83 nM F6D C24 H25 Cl N8 O Cc1cc(n2c(....
18 6B7D Kd = 52 uM CWG C13 H13 Cl N2 O Cc1c(c(nnc....
19 6CCO ic50 = 0.051 uM EXV C19 H18 N2 O3 c1cc(cc(c1....
20 6B7B Kd = 1280 uM CWJ C10 H11 N O Cc1cc2cc(c....
21 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
22 6CHM ic50 = 199 uM F1V C16 H22 N2 O2 CC(C)(C)C(....
23 6B7E Kd = 28 uM CWA C15 H14 F2 N2 O2 CC1([C@@H]....
24 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
25 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
26 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
27 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
29 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
30 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6CHO ic50 = 167 nM F14 C21 H21 N5 O3 CC1=Nc2nc(....
2 6CHL Kd = 9 nM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
3 6CCN ic50 = 30 uM EXS C15 H21 N3 O4 CC(C)(CO)[....
4 6CCM ic50 = 5.6 uM EXP C13 H12 Br N5 O CC1=Nc2nc(....
5 6CHN Kd = 11 nM F1D C22 H25 N7 O4 CC1=Nc2nc(....
6 6B7C Kd = 7.2 uM CWP C13 H16 N6 Cc1ccc2c(n....
7 6B7A Kd = 32 uM CWM C8 H8 N2 O Cc1[nH]c2c....
8 6CCL ic50 = 273 uM EXG C13 H11 N3 c1ccc(cc1)....
9 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
10 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 6CCK ic50 = 0.037 uM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
12 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
13 6CHQ ic50 = 4.4 uM F0V C20 H19 Cl N5 Cc1ccc(cc1....
14 6CCQ ic50 = 0.25 uM EX7 C15 H13 Cl N2 O c1cc(cc(c1....
15 6CHP Kd = 0.075 nM F0Y C24 H28 N6 O2 Cc1ccc2c(n....
16 6CCS ic50 = 230 uM EXD C8 H5 F3 N2 O c1cc2c(c(c....
17 6CKW Kd = 0.83 nM F6D C24 H25 Cl N8 O Cc1cc(n2c(....
18 6B7D Kd = 52 uM CWG C13 H13 Cl N2 O Cc1c(c(nnc....
19 6CCO ic50 = 0.051 uM EXV C19 H18 N2 O3 c1cc(cc(c1....
20 6B7B Kd = 1280 uM CWJ C10 H11 N O Cc1cc2cc(c....
21 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
22 6CHM ic50 = 199 uM F1V C16 H22 N2 O2 CC(C)(C)C(....
23 6B7E Kd = 28 uM CWA C15 H14 F2 N2 O2 CC1([C@@H]....
24 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
25 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
28 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
29 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
30 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
31 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
32 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
33 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
34 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
35 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
36 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
37 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
38 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
39 1O6B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 4NAU - 2W3 C25 H26 Cl2 N6 O4 CCc1cc(nc(....
41 4NAH - 2VJ C24 H25 Cl2 N5 O3 S CCc1cc(nc(....
42 3F3M - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
43 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
45 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
46 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
47 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACO; Similar ligands found: 207
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 MLC 0.870968 0.966292
14 3HC 0.870968 0.977273
15 BCO 0.870968 0.966292
16 1HE 0.870968 0.966667
17 FYN 0.868852 0.965909
18 KFV 0.865079 0.90625
19 COO 0.864 0.966292
20 MCA 0.864 0.977528
21 COK 0.861789 0.944444
22 SCA 0.857143 0.966292
23 YXS 0.857143 0.896907
24 COA 0.857143 0.965909
25 YXR 0.857143 0.896907
26 0T1 0.857143 0.94382
27 DCA 0.855932 0.94382
28 CMC 0.854839 0.944444
29 30N 0.85124 0.885417
30 BYC 0.850394 0.966292
31 IRC 0.850394 0.977273
32 1GZ 0.850394 0.955556
33 COW 0.850394 0.955556
34 HGG 0.850394 0.966292
35 BCA 0.84375 0.955556
36 FAQ 0.84375 0.966292
37 2CP 0.84252 0.955556
38 A1S 0.84127 0.966292
39 ETB 0.840336 0.932584
40 GRA 0.837209 0.966292
41 HXC 0.837209 0.988764
42 AMX 0.836066 0.954545
43 TGC 0.830769 0.955556
44 CMX 0.829268 0.94382
45 SCO 0.829268 0.94382
46 2NE 0.824427 0.945055
47 1CZ 0.824427 0.955556
48 CO8 0.824427 0.988764
49 FAM 0.822581 0.923077
50 FCX 0.822581 0.913043
51 3CP 0.821705 0.944444
52 COF 0.821705 0.923913
53 2KQ 0.821705 0.988764
54 UCC 0.818182 0.988764
55 DCC 0.818182 0.988764
56 5F9 0.818182 0.988764
57 ST9 0.818182 0.988764
58 MFK 0.818182 0.988764
59 MYA 0.818182 0.988764
60 HAX 0.816 0.923077
61 4CA 0.815385 0.934066
62 7L1 0.814516 1
63 CS8 0.80597 0.977778
64 WCA 0.80597 0.945055
65 SCD 0.804688 0.94382
66 KGP 0.80315 0.896907
67 CA6 0.80315 0.896907
68 YZS 0.80315 0.896907
69 MCD 0.80315 0.966292
70 4KX 0.8 0.934783
71 HDC 0.8 0.988764
72 KGJ 0.79845 0.885417
73 CIC 0.796992 0.944444
74 NMX 0.796875 0.875
75 MRS 0.794118 0.988764
76 MRR 0.794118 0.988764
77 0FQ 0.791045 0.944444
78 4CO 0.791045 0.934066
79 CAJ 0.790698 0.944444
80 J5H 0.788321 0.966292
81 YNC 0.788321 0.955556
82 DAK 0.788321 0.934783
83 0ET 0.785185 0.966667
84 01A 0.785185 0.904255
85 8Z2 0.782609 0.977778
86 HFQ 0.781022 0.923913
87 KGA 0.780303 0.876289
88 1CV 0.779412 0.966292
89 YE1 0.778626 0.933333
90 LCV 0.778626 0.887755
91 SO5 0.778626 0.887755
92 UOQ 0.773723 0.966667
93 NHW 0.773723 0.966667
94 NHM 0.773723 0.966667
95 CA8 0.766917 0.877551
96 F8G 0.762238 0.946237
97 1HA 0.760563 0.945055
98 NHQ 0.746479 0.955056
99 S0N 0.744526 0.923077
100 CCQ 0.744526 0.945652
101 01K 0.743056 0.966292
102 COT 0.737931 0.944444
103 CA3 0.727891 0.944444
104 UCA 0.721854 0.988764
105 CO7 0.713235 0.966292
106 CA5 0.703947 0.904255
107 93P 0.699346 0.934066
108 COD 0.692913 0.954545
109 RMW 0.69281 0.945055
110 N9V 0.671329 0.913043
111 93M 0.666667 0.934066
112 5TW 0.656627 0.946237
113 4BN 0.656627 0.946237
114 BUA COA 0.652482 0.933333
115 OXT 0.634731 0.946237
116 COA FLC 0.632353 0.932584
117 6NA COA 0.630137 0.955556
118 HMG 0.62585 0.933333
119 DAO COA 0.61745 0.955556
120 DKA COA 0.61745 0.955556
121 EO3 COA 0.61745 0.955556
122 MYR COA 0.61745 0.955556
123 PLM COA 0.61745 0.955556
124 X90 COA 0.61745 0.955556
125 DCR COA 0.61745 0.955556
126 JBT 0.609195 0.926316
127 BSJ 0.594118 0.913979
128 PAP 0.577586 0.784091
129 ASP ASP ASP ILE NH2 CMC 0.557576 0.902174
130 PPS 0.53719 0.729167
131 RFC 0.53125 0.966667
132 SFC 0.53125 0.966667
133 A3P 0.525862 0.772727
134 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
135 MET VAL ASN ALA CMC 0.50838 0.923077
136 0WD 0.503497 0.763441
137 5AD NJS 0.479532 0.904255
138 ACE MET LEU GLY PRO NH2 COA 0.466321 0.923077
139 PTJ 0.462687 0.842697
140 3AM 0.461538 0.761364
141 3OD 0.451852 0.797753
142 A22 0.450382 0.786517
143 PUA 0.447368 0.793478
144 A2D 0.446281 0.775281
145 PAJ 0.443609 0.853933
146 HQG 0.442748 0.786517
147 ATR 0.440945 0.772727
148 AGS 0.440945 0.8
149 OAD 0.437037 0.797753
150 9BG 0.436242 0.763441
151 ADP 0.435484 0.795455
152 UBG 0.434524 0.817204
153 A2R 0.431818 0.786517
154 8LE 0.430769 0.820225
155 BA3 0.427419 0.775281
156 9X8 0.426471 0.8
157 NA7 0.426471 0.829545
158 ATP 0.425197 0.795455
159 HEJ 0.425197 0.795455
160 AP5 0.424 0.775281
161 B4P 0.424 0.775281
162 ADQ 0.422222 0.777778
163 AR6 0.421875 0.775281
164 APR 0.421875 0.775281
165 2A5 0.421875 0.818182
166 5FA 0.421875 0.795455
167 AQP 0.421875 0.795455
168 48N 0.42069 0.802198
169 AN2 0.420635 0.786517
170 FYA 0.42029 0.786517
171 JNT 0.419118 0.818182
172 8LQ 0.41791 0.808989
173 QA7 0.41791 0.820225
174 M33 0.417323 0.786517
175 SRP 0.413534 0.808989
176 ANP 0.412214 0.777778
177 YLB 0.412162 0.877778
178 FA5 0.411348 0.788889
179 YLP 0.410959 0.877778
180 ME8 0.410072 0.835165
181 AT4 0.409449 0.808989
182 APU 0.409396 0.76087
183 5AL 0.409091 0.786517
184 7D3 0.408 0.766667
185 F2R 0.407895 0.836957
186 NJP 0.407895 0.78022
187 AD9 0.407692 0.777778
188 25L 0.407143 0.786517
189 CA0 0.40625 0.777778
190 7D4 0.40625 0.766667
191 ATF 0.406015 0.769231
192 A2P 0.404762 0.761364
193 8QN 0.404412 0.786517
194 9ZA 0.404412 0.791209
195 9ZD 0.404412 0.791209
196 LAQ 0.40411 0.815217
197 NDP 0.403974 0.763441
198 KG4 0.403101 0.777778
199 ACP 0.403101 0.797753
200 8LH 0.402985 0.808989
201 ACQ 0.401515 0.797753
202 ATP A A A 0.401408 0.744444
203 ATP A 0.401408 0.744444
204 PAX 0.4 0.768421
205 1ZZ 0.4 0.855556
206 NB8 0.4 0.782609
207 TXA 0.4 0.788889
Similar Ligands (3D)
Ligand no: 1; Ligand: ACO; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3X1M; Ligand: COA; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3X1M; Ligand: COA; 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: 3x1m.bio1) has 114 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3X1M; Ligand: COA; Similar sites found with APoc: 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 Sequence Similarity
APoc FAQ
Feedback