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Receptor
PDB id Resolution Class Description Source Keywords
3BLE 2 Å EC: 2.3.3.13 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF LICMS IN COMPLE MALONATE LEPTOSPIRA INTERROGANS TIM BARREL LICMSN SUBSTRATE SPECIFICITY ACYLTRANSFERASE ACID BIOSYNTHESIS BRANCHED-CHAIN AMINO ACID BIOSYNTHESIS BIOSYNTHESIS TRANSFERASE
Ref.: MOLECULAR BASIS OF THE SUBSTRATE SPECIFICITY AND TH CATALYTIC MECHANISM OF CITRAMALATE SYNTHASE FROM LE INTERROGANS BIOCHEM.J. V. 415 45 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI A:701;
Valid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
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: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
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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