Receptor
PDB id Resolution Class Description Source Keywords
2G2Y 2.26 Å EC: 2.3.1.39 STRUCTURE OF E.COLI FABD COMPLEXED WITH MALONATE ESCHERICHIA COLI COMPLEX TRANSFERASE
Ref.: MAPPING THE ACTIVE SITE OF ESCHERICHIA COLI MALONYL CARRIER PROTEIN TRANSACYLASE (FABD) BY PROTEIN CRYSTALLOGRAPHY. ACTA CRYSTALLOGR.,SECT.D V. 62 613 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI A:1001;
Valid;
none;
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102.046 C3 H2 O4 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2G2Y 2.26 Å EC: 2.3.1.39 STRUCTURE OF E.COLI FABD COMPLEXED WITH MALONATE ESCHERICHIA COLI COMPLEX TRANSFERASE
Ref.: MAPPING THE ACTIVE SITE OF ESCHERICHIA COLI MALONYL CARRIER PROTEIN TRANSACYLASE (FABD) BY PROTEIN CRYSTALLOGRAPHY. ACTA CRYSTALLOGR.,SECT.D V. 62 613 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2G2Y - MLI C3 H2 O4 C(C(=O)[O-....
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 2G2Y - MLI C3 H2 O4 C(C(=O)[O-....
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 2G2Y - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2G2Y; Ligand: MLI; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 2g2y.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N17 8FK 0.01419 0.40504 1.62338
2 3U40 ADN 0.004259 0.44248 2.06612
3 1KPH 10A 0.01906 0.41481 2.09059
4 2V7Y ADP 0.01439 0.40916 2.27273
5 4CZG ADP 0.03958 0.40567 2.27273
6 4CZG QH3 0.04109 0.40567 2.27273
7 1NW4 IMH 0.009513 0.4216 2.89855
8 1LBT T80 0.0007524 0.48267 2.92208
9 5LJW ANP 0.005965 0.43354 2.92208
10 3QKT ANP 0.02488 0.41446 2.92208
11 4C2G ALA ALA ALA ALA 0.0106 0.41437 2.92208
12 1GSA ADP 0.02004 0.40605 2.92208
13 2BUP ATP 0.02823 0.40253 2.92208
14 2BUP ADP 0.02823 0.40253 2.92208
15 4OB6 S2T 0.003481 0.45587 3.24675
16 3KVY R2B 0.002977 0.43675 3.24675
17 3G6K FAD 0.0291 0.40241 3.24675
18 3G6K POP 0.0291 0.40241 3.24675
19 1A8U BEZ 0.00007307 0.5183 3.2491
20 4UHF BUA 0.001134 0.46892 3.5461
21 5EB4 FAD 0.03459 0.40205 3.57143
22 1MJH ATP 0.01919 0.41014 3.7037
23 3V49 PK0 0.03521 0.40236 3.7594
24 1QG6 TCL 0.03674 0.42298 3.83142
25 1QG6 NAD 0.03674 0.42298 3.83142
26 1LLF F23 0.002303 0.47431 3.8961
27 4B1Y ATP 0.005064 0.44677 3.8961
28 4PKG ATP 0.004441 0.44398 3.8961
29 4Z94 ATP 0.005031 0.44104 3.8961
30 1SQK ADP 0.004659 0.43724 3.8961
31 2A40 ATP 0.005601 0.4372 3.8961
32 2V52 ATP 0.007572 0.43092 3.8961
33 2Q97 ATP 0.00837 0.42971 3.8961
34 3WQT ANP 0.007655 0.42827 3.8961
35 2A3Z ATP 0.01414 0.41099 3.8961
36 3U9Z ADP 0.01756 0.40487 3.8961
37 5DEX 5E0 0.01353 0.41684 4.24028
38 2WKW W22 0.003965 0.44668 4.54545
39 3A4T SFG 0.01587 0.41685 4.74453
40 1V59 FAD 0.01524 0.42859 4.87013
41 3PE6 ZYH 0.002939 0.44829 4.9505
42 5AE2 FYC 0.0495 0.41137 5.19481
43 5AE2 FAD 0.0495 0.41137 5.19481
44 1XPM HMG 0.01922 0.40795 5.19481
45 3L9R L9Q 0.02744 0.41707 5.30035
46 1F2U ATP 0.03591 0.40664 5.40541
47 4U7W NDP 0.02778 0.41261 5.51948
48 5BXQ GDP 0.005531 0.43056 5.55556
49 5BNW 12V 0.01514 0.42195 5.84416
50 4GYW UDP 0.01624 0.42004 5.84416
51 4MYD 164 0.008572 0.42994 5.95238
52 4GNI ATP 0.006069 0.43698 6.16883
53 3N8K D1X 0.009883 0.4117 6.39535
54 1A8S PPI 0.0005686 0.45046 6.95971
55 1K4M NAD 0.04765 0.40298 7.04225
56 2ZL4 ALA ALA ALA ALA 0.002471 0.40475 7.14286
57 5F1X ATP 0.03601 0.40258 7.14286
58 4G9E C4L 0.00341 0.43875 7.52688
59 5DYW 5HF 0.01982 0.42074 8.11688
60 1XRO LEU 0.009339 0.44069 9.21502
61 4EFH ADP 0.005098 0.43583 9.74026
62 1YAG ATP 0.01792 0.41354 9.74026
63 2HK9 ATR 0.02974 0.40037 9.74026
64 5CXX FER 0.0009286 0.46989 10.5455
65 2PD4 NAD 0.02205 0.42606 10.5455
66 2PD4 DCN 0.0271 0.42219 10.5455
67 4LXH C1E 0.006486 0.42194 10.8303
68 2GAG NAD 0.04261 0.40676 11.039
69 3T3C 017 0.02634 0.40968 11.1111
70 2IZ1 RES 0.01927 0.41767 12.013
71 2IZ1 ATR 0.0405 0.41078 12.013
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