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Receptor
PDB id Resolution Class Description Source Keywords
1KRR 2.5 Å EC: 2.3.1.18 GALACTOSIDE ACETYLTRANSFERASE IN COMPLEX WITH ACETYL-COENZYM ESCHERICHIA COLI LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: STRUCTURE OF THE LAC OPERON GALACTOSIDE ACETYLTRANS STRUCTURE V. 10 581 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:204;
B:205;
C:206;
Valid;
Valid;
Valid;
none;
none;
none;
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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
1KRR 2.5 Å EC: 2.3.1.18 GALACTOSIDE ACETYLTRANSFERASE IN COMPLEX WITH ACETYL-COENZYM ESCHERICHIA COLI LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: STRUCTURE OF THE LAC OPERON GALACTOSIDE ACETYLTRANS STRUCTURE V. 10 581 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KRR - 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 2 families.
1 1KRR - 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 2 families.
1 1KRR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
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 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
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 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KRR; Ligand: ACO; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 1krr.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2AGC DAO 1.85185
2 3KYF 5GP 5GP 2.46305
3 3COB ADP 2.46305
4 1YNS HPO 2.46305
5 2OVD DAO 2.74725
6 5L2R MLA 2.95567
7 1LSH PLD 2.95567
8 2VDF OCT 2.95567
9 5YAK FMN 2.95567
10 5WXU FLC 2.95567
11 5HSA FAS 2.95567
12 5YAK YOF 2.95567
13 1Y9G FRU 2.95567
14 5TZO 7V7 3.19149
15 2RDE C2E 3.44828
16 3KYG 5GP 5GP 3.44828
17 6GNO XDI 3.7037
18 5H9P TD2 3.79747
19 5EO8 TFU 3.94089
20 5G48 1FL 3.94089
21 5C9P FUC 3.94089
22 4FRZ ADP 3.94089
23 1Y2F WAI 4.31655
24 6EWZ APC 4.4335
25 5YJS SAL 4.4335
26 3CBC DBS 4.54545
27 4K55 H6P 4.83871
28 4RF7 ARG 4.92611
29 4XMF HSM 5.43478
30 1BWO LPC 5.55556
31 4ZH7 FUC GAL NAG GAL FUC 5.91133
32 1KC7 PPR 5.91133
33 2OI2 DP6 5.91133
34 5Y4R C2E 6.2069
35 2G30 ALA ALA PHE 6.40394
36 4ZTD ALA GLY ALA GLY ALA 6.89655
37 2GJP MAL 6.89655
38 3UYW TAU 6.89655
39 5LXT GTP 6.89655
40 4GLW 0XT 6.89655
41 2CXG GLC GLC 6.89655
42 1UYY BGC BGC 7.63359
43 2D3Y DU 7.88177
44 4OE4 NAD 8.37438
45 43CA NPO 8.54701
46 1XVB BHL 8.86699
47 2GTF P1R 8.88889
48 2Y91 98J 9.85222
49 1QKQ MAN 9.85915
50 4MOB ADP 10.3448
51 5WL1 CUY 11.1111
52 5U98 1KX 11.1111
53 5FUI APY 11.3636
54 1G4U AF3 11.8227
55 2IU8 PLM 14.2857
56 5T2Y 753 14.6465
57 6FA4 D1W 15.0289
58 1J2Z SOG 16.7488
59 3FSY SCA 17.2414
60 3QDX CBS 17.4825
61 1KGQ SCO 17.8832
62 1KGQ NPI 17.8832
63 5DEP UD1 20.6897
64 4HZD COA 27.5862
65 1SSQ CYS 28.5714
66 1HV9 COA 28.5714
67 4MZU COA 29.064
68 4MZU TDR 29.064
69 2WLG SOP 29.5567
70 3FS8 TDR 30.0493
71 3FS8 ACO 30.0493
72 3MQG ACO 31.7708
73 3MQG UDP UDP 31.7708
74 3MQG UDP 31.7708
75 4EA7 COA 34.9754
76 4EA7 JB2 34.9754
Pocket No.: 2; Query (leader) PDB : 1KRR; Ligand: ACO; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 1krr.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5NFB 8VT 3.40909
2 3ZXE PGZ 3.7594
3 4NAO AKG 3.94089
4 4RDL FUC GAL NDG FUC 3.94089
5 5UF1 FUC GAL NAG 4.4335
6 2HW1 FRU 4.4335
7 3KP6 SAL 4.63576
8 5TE1 7A2 4.92611
9 2ZUX RAM 5.91133
10 6BT4 KPM 5.94059
11 4M1U A2G MBG 6.89655
12 3PNA CMP 7.14286
13 1W2D ADP 7.38916
14 4M8D 23J 7.38916
15 5IXB LGA 9.25926
16 3TII ANP 9.35961
17 5E3Q SCA 9.85222
18 1VBO MAN 10.0671
19 5Z84 CHD 11.8227
20 5ZCO CHD 11.8227
21 1OFL NGK GCD 12.8079
22 1OGD RIP 13.7405
23 4JX1 CAH 19.469
24 3MQG U5P 31.7708
Pocket No.: 3; Query (leader) PDB : 1KRR; Ligand: ACO; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 1krr.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1V3S ATP None
2 5CLO NS8 None
3 2Y65 ADP 2.95567
4 4LEB THR THR THR THR THR THR THR 2.95567
5 3FXU TSU 3.44828
6 1VDN ACE ALA ALA PRO ALA MCM 3.7037
7 1H5R G1P 3.94089
8 1SDW IYT 3.94089
9 4COQ SAN 4.45344
10 3RZ3 U94 4.91803
11 1W1A NDG 5.41872
12 4JLS 3ZE 5.92105
13 4WCX MET 7.38916
14 4YLZ LAT NAG GAL 9.15033
15 2P7Q GG6 18.797
16 3TWD GOB 28.5714
17 4AAW R84 31.5271
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