Receptor
PDB id Resolution Class Description Source Keywords
1GHE 1.55 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TABTOXIN RESISTANCE PROTEIN COMPLEXED WITH AN ACYL COENZYME A PSEUDOMONAS SYRINGAE PV. TABACI ACYL COENZYME A COMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF TABTOXIN RESISTANCE PROTEIN COMPLEXED WITH ACETYL COENZYME A REVEALS THE MECHANISM FOR BETA-LACTAM ACETYLATION J.MOL.BIOL. V. 325 1019 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GHE 1.55 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TABTOXIN RESISTANCE PROTEIN COMPLEXED WITH AN ACYL COENZYME A PSEUDOMONAS SYRINGAE PV. TABACI ACYL COENZYME A COMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF TABTOXIN RESISTANCE PROTEIN COMPLEXED WITH ACETYL COENZYME A REVEALS THE MECHANISM FOR BETA-LACTAM ACETYLATION J.MOL.BIOL. V. 325 1019 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1GHE - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1GHE - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1GHE - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
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 : 1GHE; Ligand: ACO; Similar sites found: 220
This union binding pocket(no: 1) in the query (biounit: 1ghe.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TIQ COA 0.0000000001154 0.78312 None
2 1GXU 2HP 0.00003234 0.55668 None
3 1YRE COA 0.00001627 0.52881 None
4 4QC6 30N 0.00001028 0.51488 None
5 4XPL ACO 0.00003666 0.51298 None
6 2W58 ADP 0.00159 0.48106 None
7 1G6H ADP 0.001561 0.4789 None
8 4ZGM 32M 0.00837 0.43961 None
9 1LVG ADP 0.00642 0.43774 None
10 5KTC FUH 0.000009909 0.43581 None
11 5KTC COA 0.000009909 0.43581 None
12 1U9L ASN ARG PRO ILE LEU SER LEU 0.008826 0.43381 None
13 3R96 AMP 0.00001958 0.43211 None
14 3R96 ACO 0.00001958 0.43211 None
15 2HT6 GDP 0.01494 0.41422 None
16 4OAS 2SW 0.008583 0.41386 None
17 3KO0 TFP 0.0219 0.41242 None
18 3IIJ ADP 0.01574 0.40895 None
19 4NB5 2JT 0.00642 0.4088 None
20 5F90 GLA GAL 0.03735 0.40815 None
21 5OFW 9TW 0.02188 0.40784 None
22 2VWA PTY 0.03421 0.40678 None
23 2CJW GDP 0.01958 0.40425 None
24 5XG5 A2G 0.04303 0.40178 None
25 3KP6 SAL 0.04592 0.40158 None
26 2DPY ADP 0.007355 0.43467 1.12994
27 3KJI ADP 0.008045 0.41143 1.12994
28 1Z0A GDP 0.01693 0.40738 1.14943
29 3Q72 GNP 0.02062 0.40711 1.20482
30 5URY PAM 0.0194 0.41241 1.36986
31 4RI1 ACO 0.0000003593 0.58845 1.69492
32 4R2I ANP 0.005408 0.44161 1.69492
33 4C2Z MYA 0.000004901 0.43244 1.69492
34 4C2X NHW 0.000004524 0.42832 1.69492
35 4KFU ACP 0.01191 0.42724 1.69492
36 1LPD ADE 0.01633 0.40816 1.69492
37 3EWA ANP 0.02362 0.4002 1.69492
38 4WQ2 3SU 0.00879 0.40614 1.7341
39 1HBK COA 0.003882 0.4469 2.24719
40 1HBK MYR 0.01048 0.44194 2.24719
41 3SXN COA 0.000001263 0.55861 2.25989
42 2BHW NEX 0.003416 0.47123 2.25989
43 4L77 CNL 0.00482 0.4442 2.25989
44 3DC4 ADP 0.007985 0.43282 2.25989
45 4YDS ATP 0.01051 0.42662 2.25989
46 4YMU ATP 0.009713 0.42371 2.25989
47 1JJV ATP 0.01837 0.41656 2.25989
48 2IYL GDP 0.01146 0.41577 2.25989
49 1Y63 ADP 0.01656 0.40787 2.25989
50 2YLD CMO 0.01073 0.43108 2.3622
51 2FT0 ACO 0.00001178 0.54148 2.82486
52 2XT3 ADP 0.002781 0.46227 2.82486
53 2VZZ SCA 0.00005614 0.45227 2.82486
54 4WZ6 ATP 0.005592 0.44458 2.82486
55 3W5J GDP 0.00862 0.43853 2.82486
56 2NCD ADP 0.007564 0.43715 2.82486
57 3EC1 GDP 0.007208 0.43027 2.82486
58 2WHX ADP 0.01299 0.42394 2.82486
59 5CK5 GDP 0.01002 0.42302 2.82486
60 5E5U MLI 0.02178 0.4223 2.82486
61 4DO1 ANN 0.02076 0.41501 2.82486
62 1R0X ATP 0.01571 0.41311 2.82486
63 2XAU ADP 0.01005 0.41063 2.82486
64 2V57 PRL 0.03063 0.40745 2.82486
65 3PQC GDP 0.02813 0.40428 2.82486
66 2PRG BRL 0.009858 0.40389 2.82486
67 4BIX ADP 0.03047 0.40246 2.82486
68 3R9V DXC 0.03652 0.40015 2.82486
69 4K30 NLG 0.01801 0.4101 3.125
70 1BOB ACO 0.000001876 0.53971 3.38983
71 1KUV CA5 0.000002203 0.48655 3.38983
72 1NF8 BOG 0.00269 0.46488 3.38983
73 1IYK MYA 0.000007632 0.46374 3.38983
74 1YQT ADP 0.002906 0.45943 3.38983
75 1JI0 ATP 0.005994 0.43929 3.38983
76 3B5J 12D 0.008875 0.43043 3.38983
77 5EY0 GTP 0.008031 0.42341 3.38983
78 2ZFI ADP 0.02215 0.40159 3.38983
79 1CJW COT 0.000008457 0.48345 3.61446
80 5CHR 4NC 0.01023 0.43085 3.64964
81 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01428 0.41104 3.80952
82 4B5P ACO 0.00000008111 0.56564 3.9548
83 4U00 ADP 0.0006964 0.49794 3.9548
84 3EYK EYK 0.002684 0.4813 3.9548
85 1T5C ADP 0.006321 0.44238 3.9548
86 5C1M OLC 0.005571 0.4358 3.9548
87 4PX9 ADP 0.009144 0.42063 3.9548
88 5C1M CLR 0.01911 0.41545 3.9548
89 1N4K I3P 0.02513 0.40823 3.9548
90 5EE7 5MV 0.02116 0.40485 3.9548
91 2VK2 GZL 0.02862 0.40374 4.24837
92 3F8K COA 0.0000012 0.54757 4.375
93 1N71 COA 0.00000003105 0.6342 4.51977
94 2D2F ADP 0.0005608 0.4998 4.51977
95 5GVR LMR 0.0005135 0.49061 4.51977
96 5TSH ADP 0.002007 0.46841 4.51977
97 2HHP FLC 0.0004068 0.46118 4.51977
98 1J78 OLA 0.004481 0.44832 4.51977
99 2X7I CIT 0.002896 0.44525 4.51977
100 1BG2 ADP 0.008276 0.43774 4.51977
101 1VG1 GDP 0.009447 0.4158 4.51977
102 3BFV ADP 0.02193 0.4018 4.51977
103 4BQS ADP 0.02103 0.4109 4.54545
104 4QM7 GTP 0.01332 0.41254 4.67836
105 1BO4 COA 0.000002791 0.5936 4.7619
106 3LN9 FLC 0.01076 0.42829 5.03597
107 3TE4 ACO 0.0000003862 0.57379 5.08475
108 3O01 DXC 0.0009431 0.50646 5.08475
109 2CBZ ATP 0.001162 0.48614 5.08475
110 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001701 0.48374 5.08475
111 2ZFN ACO 0.0001746 0.45371 5.08475
112 3COB ADP 0.003907 0.45262 5.08475
113 4FRZ ADP 0.006818 0.43959 5.08475
114 2OBM ADP 0.01489 0.42289 5.08475
115 4CVN ADP 0.01441 0.41948 5.08475
116 1ZPD CIT 0.0189 0.41612 5.08475
117 3CZ7 ACO 0.001141 0.41589 5.08475
118 3UIE ANP 0.02164 0.40209 5.08475
119 4KVX ACO 0.0000000002071 0.67127 5.12821
120 2GBB CIT 0.02411 0.40364 5.12821
121 1XZ3 ICF 0.009435 0.45081 5.17241
122 2OG2 MLI 0.0001766 0.51823 5.64972
123 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0009781 0.49129 5.64972
124 3B9Q MLI 0.0007592 0.4902 5.64972
125 1RRC ADP 0.001784 0.47455 5.64972
126 1GOJ ADP 0.002942 0.46163 5.64972
127 3SJK LYS PRO VAL LEU ARG THR ALA 0.01909 0.41398 5.64972
128 3E70 GDP 0.01585 0.40494 5.64972
129 3D2M COA 0.000000009748 0.57692 6.21469
130 4H6U ACO 0.0000007951 0.56708 6.21469
131 4AVB ACO 0.0000003265 0.56033 6.21469
132 2ZW5 COA 0.000004662 0.52907 6.21469
133 3TK1 GDP 0.006467 0.43757 6.21469
134 3A4M ADP 0.01009 0.42753 6.21469
135 1OXV ANP 0.01078 0.42141 6.21469
136 4OAR 2S0 0.002858 0.42063 6.21469
137 4LC1 GDP 0.0195 0.40433 6.21469
138 1M2Z BOG 0.004933 0.46954 6.77966
139 2O1V ADP 0.007959 0.4236 6.77966
140 4JX1 CAH 0.01496 0.41464 6.77966
141 2EFE GNH 0.0122 0.4031 6.77966
142 5M8T 0TR 0.03359 0.40098 6.77966
143 2WOR 2AN 0.0004915 0.50492 7
144 1QSM ACO 0.00000001112 0.60742 7.23684
145 3N7S 3N7 0.01735 0.42464 7.29167
146 3TDC 0EU 0.0003003 0.55278 7.34463
147 4AG5 ADP 0.006091 0.44202 7.34463
148 5KUT GDP 0.01867 0.40528 7.34463
149 1KSK URA 0.03982 0.40331 7.34463
150 3W54 RNB 0.01188 0.40024 7.34463
151 5V4R MGT 0.02068 0.4172 7.40741
152 5UGW GSH 0.013 0.44791 7.42857
153 2IL4 COA 0.00002902 0.52352 7.76699
154 3TO7 COA 0.000004521 0.51599 7.9096
155 3NHB ADP 0.004837 0.44776 7.9096
156 4V3I ASP LEU THR ARG PRO 0.00555 0.44637 7.9096
157 2OWZ CIT 0.02348 0.40921 7.9096
158 4X8D AVI 0.01693 0.40742 7.9096
159 1JA9 PYQ 0.02519 0.40267 7.9096
160 2PZE ATP 0.003474 0.45889 8.47458
161 3SP6 IL2 0.007344 0.40623 8.47458
162 2IS6 ADP 0.01905 0.40484 8.47458
163 5MWE TCE 0.0237 0.40818 8.57143
164 3AQT RCO 0.005678 0.44611 9.03955
165 5V3Y 5V8 0.009113 0.4207 9.03955
166 1I4D GDP 0.01969 0.40812 9.03955
167 2BJ4 OHT 0.007538 0.40247 9.03955
168 4LWU 20U 0.01122 0.40839 9.41177
169 1JJ7 ADP 0.001784 0.47545 9.60452
170 1TV5 N8E 0.004047 0.44814 9.60452
171 5FVJ ACO 0.0000000006587 0.64256 9.63855
172 2B4D COA 0.00000007117 0.6187 9.94152
173 2B4B COA 0.00000009747 0.61283 9.94152
174 3ZJ0 ACO 0.00000000216 0.64591 10.1695
175 1XVB 3BR 0.008994 0.42098 10.1695
176 5DNU KKN 0.02715 0.40612 10.1695
177 5N17 8FK 0.02968 0.40296 10.8696
178 2Q4V ACO 0.0000000007414 0.65162 11.1765
179 5GK9 ACO 0.000001791 0.5168 11.2994
180 5XDR ADP 0.005797 0.42602 11.2994
181 4F4S EFO 0.03341 0.40035 11.8421
182 5OCA 9QZ 0.004432 0.46524 11.9048
183 2AWN ADP 0.0004082 0.51187 12.4294
184 5GJC ATP 0.01367 0.41199 12.4294
185 3SQP 3J8 0.02974 0.40368 12.9944
186 4PPF FLC 0.0009596 0.49745 13.5593
187 4IA6 EIC 0.03019 0.41044 13.5593
188 1TMX HGX 0.004134 0.41039 13.5593
189 5FJJ MAN 0.01771 0.44417 14.1243
190 3B6C SDN 0.00579 0.44007 14.1243
191 3RC3 ANP 0.008579 0.42644 14.1243
192 4M56 GLO 0.02662 0.40144 14.1243
193 1WWZ ACO 0.000000006487 0.59615 14.4654
194 2GN2 C5P 0.004735 0.45616 14.6893
195 5K04 COA 0.00000405 0.5316 14.7059
196 2YNC YNC 0.000003713 0.54919 15.2542
197 5CX6 CDP 0.0261 0.40804 15.2542
198 3K9U ACO 0.000000002197 0.45012 15.7233
199 4PSW COA 0.00005363 0.51129 15.7895
200 5HGZ ACO 0.00000000002358 0.72213 16.3842
201 4NSQ COA 0.0000006673 0.59104 16.9492
202 4I67 G G G RPC 0.01161 0.41549 17.2414
203 5LTJ ADP 0.01351 0.4083 17.5141
204 1CM0 COA 0.000000141 0.63833 17.8571
205 5H86 BCO 0.00000003452 0.57187 17.8571
206 2GDJ ANP 0.02009 0.4037 18.0791
207 2JDC CAO 0.00000001337 0.58174 19.863
208 2VBQ BSJ 0.000000001037 0.56682 20
209 2VEZ G6P 0.000000001109 0.59914 20.339
210 2VEZ ACO 0.000000002103 0.599 20.339
211 2Y69 CHD 0.007128 0.43683 20.6186
212 4URN NOV 0.01218 0.42328 21.4689
213 4AG9 COA 0.00000293 0.59256 21.8182
214 4AG9 16G 0.002299 0.45019 21.8182
215 2CNT COA 0.000000001813 0.66195 21.875
216 3RV5 DXC 0.01292 0.42923 22.4719
217 1PUA COA 0.00003466 0.50845 23.9264
218 4KOT CE3 0.00000001165 0.51595 28.3951
219 1I1D COA 0.000000002811 0.65423 29.1925
220 1I1D 16G 0.00000001771 0.55422 29.1925
Pocket No.: 2; Query (leader) PDB : 1GHE; Ligand: ACO; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 1ghe.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F90 LMR 0.0494 0.40136 None
2 2YFB SIN 0.01565 0.40732 1.69492
3 1F9V ADP 0.004853 0.44737 2.25989
4 1U0J ADP 0.01856 0.40943 2.25989
5 1XP8 AGS 0.02331 0.40439 2.82486
6 1MRH FMC 0.02176 0.41013 3.38983
7 1IZC PYR 0.02708 0.42299 3.9548
8 4ARE FLC 0.0469 0.4064 3.9548
9 2XRH NIO 0.02466 0.4008 4
10 4YSX E23 0.02436 0.40756 4.51977
11 3LRE ADP 0.001904 0.47037 5.08475
12 3LXI CAM 0.01456 0.41989 5.08475
13 3UVD MB3 0.02997 0.40203 5.64516
14 1RE0 GDP 0.025 0.40284 6.70732
15 2ZR9 DTP 0.02032 0.40345 7.9096
16 5BRP PNG 0.04618 0.40053 7.9096
17 2BES RES 0.0192 0.4009 9.30233
18 3QDK QDK 0.03502 0.40844 10.7345
19 1Z42 FMN 0.0143 0.4071 11.2994
20 2VF7 ADP 0.01731 0.40309 12.4294
21 5KOD IAC 0.004591 0.45882 13.5593
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