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Receptor
PDB id Resolution Class Description Source Keywords
3BLI 2.5 Å EC: 2.3.3.13 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF LICMS IN COMPLEXED WITH PYRUVATE AND ACETYL-COA LEPTOSPIRA INTERROGANS TIM BARREL LICMSN SUBSTRATE SPECIFICITY ACYLTRANSFERASE AMINO-ACID BIOSYNTHESIS BRANCHED-CHAIN AMINO ACID BIOSYNTHESIS LEUCINE BIOSYNTHESIS TRANSFERASE
Ref.: MOLECULAR BASIS OF THE SUBSTRATE SPECIFICITY AND THE CATALYTIC MECHANISM OF CITRAMALATE SYNTHASE FROM LEPTOSPIRA INTERROGANS BIOCHEM.J. V. 415 45 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:1004;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
PYR A:1005;
Valid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
ZN A:1003;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BLI 2.5 Å EC: 2.3.3.13 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF LICMS IN COMPLEXED WITH PYRUVATE AND ACETYL-COA LEPTOSPIRA INTERROGANS TIM BARREL LICMSN SUBSTRATE SPECIFICITY ACYLTRANSFERASE AMINO-ACID BIOSYNTHESIS BRANCHED-CHAIN AMINO ACID BIOSYNTHESIS LEUCINE BIOSYNTHESIS TRANSFERASE
Ref.: MOLECULAR BASIS OF THE SUBSTRATE SPECIFICITY AND THE CATALYTIC MECHANISM OF CITRAMALATE SYNTHASE FROM LEPTOSPIRA INTERROGANS BIOCHEM.J. V. 415 45 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3BLI - PYR C3 H4 O3 CC(=O)C(=O....
2 3BLE - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3BLI - PYR C3 H4 O3 CC(=O)C(=O....
2 3BLE - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3BLI - PYR C3 H4 O3 CC(=O)C(=O....
2 3BLE - MLI C3 H2 O4 C(C(=O)[O-....
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
Ligand no: 2; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BLI; Ligand: ACO; Similar sites found with APoc: 20
This union binding pocket(no: 1) in the query (biounit: 3bli.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5HJQ I3P 2.07715
2 4RL4 PPV 2.83019
3 4AVV CD 2.94118
4 4AVV GHE 2.94118
5 1V0L XIF XYP 3.19489
6 2FKA BEF 3.87597
7 5LDQ NAP 3.9548
8 2WZE XYP XYP XYP 4.45104
9 3DGY 2GP 5.15464
10 2GGX NPJ 6.875
11 1Z6K OAA 8.19113
12 6CB2 OLC 9.21502
13 2CW6 3HG 14.4295
14 1RQH PYR 14.5401
15 4LOC OXM 15.727
16 4JN6 OXL 18.3976
17 3M3E GAL A2G NPO 19.8758
18 1NVM OXL 32.9377
19 3MI3 LYS 43.6202
20 2ZYF AKG 44.2136
Pocket No.: 2; Query (leader) PDB : 3BLI; Ligand: ACO; 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: 3bli.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3BLI; Ligand: PYR; Similar sites found with APoc: 70
This union binding pocket(no: 3) in the query (biounit: 3bli.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2E3N 6CM 1.56863
2 2CHN NGT 1.78042
3 5ABH YWN 1.78042
4 6BXI ANP 1.8018
5 3JVH HHV 2.07715
6 6C6O ENG 2.67062
7 1E8G FAD 2.67062
8 3V8S 0HD 2.67062
9 4OCV ANP 2.67062
10 5MM0 GDD 2.96736
11 2F2H XTG 2.96736
12 5HWO HMG 2.96736
13 1VKF CIT 3.19149
14 2P4Y C03 3.2491
15 5NN6 MIG 3.2641
16 3FUR Z12 3.30882
17 2G50 PYR 3.56083
18 4IP7 FLC 3.56083
19 6BQK Z1E 4.10959
20 5UN9 NHT 4.1543
21 5M7S NHT 4.1543
22 4I9A NCN 4.16667
23 5K21 6QF 4.25532
24 5HCV 60R 4.28016
25 5K7H IVC 4.329
26 2A3I C0R 4.34783
27 4XPQ FUL 4.74777
28 2XSB GDL 4.74777
29 3P8N L4T 4.83871
30 4KCT PYR 5.04451
31 2CSN CKI 5.05051
32 1ERB ETR 5.46448
33 2E27 AB0 5.88235
34 1P4C FMN 6.05263
35 4L9Z COA 6.23145
36 1CX9 NHP 6.34328
37 2YG2 FLC 6.39535
38 2YG2 S1P 6.39535
39 1KPH 10A 6.62021
40 3WAS BGC BMA 6.82493
41 1QPR PPC 7.04225
42 5CYV WCA 7.53425
43 1Z6K OAA 8.19113
44 3FAL LO2 8.26446
45 3E5A VX6 8.58209
46 1XG4 ICT 8.81356
47 5B48 TDN 8.85246
48 4JEJ 1GP 9.01639
49 6CB2 OLC 9.21502
50 4C5N PXL 9.42029
51 4C5N ACP 9.42029
52 1AL8 FMN 10.585
53 1AL8 DHP 10.585
54 1QFT HSM 10.8571
55 1QIN GIP 10.929
56 5X7Q BGC 11.5727
57 5NBW 8SK 11.6822
58 1KBJ FMN 12.1662
59 1KBI PYR 12.1662
60 1KBI FMN 12.1662
61 5LJI FMN 12.8378
62 3B99 U51 13.6499
63 2CW6 3HG 14.4295
64 1RQH PYR 14.5401
65 5LI9 ACP 16.3205
66 6B5Q PPI CZS 2KY MLY 1XY 17.7778
67 4JN6 OXL 18.3976
68 1NVM OXL 32.9377
69 3MI3 LYS 43.6202
70 2ZYF AKG 44.2136
Pocket No.: 4; Query (leader) PDB : 3BLI; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3bli.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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