Receptor
PDB id Resolution Class Description Source Keywords
1HZP 2.1 Å EC: 2.3.1.41 CRYSTAL STRUCTURE OF THE MYOBACTERIUM TUBERCULOSIS BETA-KETO CARRIER PROTEIN SYNTHASE III MYCOBACTERIUM TUBERCULOSIS FATTY ACID BIOSYNTHESIS MYOBACTERIUM TUBERCULOSIS STRUCTURFOR SUBSTRATE SPECIFICITY STRUCTURAL GENOMICS PSI PROTEISTRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III J.BIOL.CHEM. V. 276 20516 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAO A:408;
Valid;
none;
submit data
200.318 C12 H24 O2 CCCCC...
GOL A:400;
A:401;
A:402;
A:403;
A:404;
A:407;
B:406;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HZP 2.1 Å EC: 2.3.1.41 CRYSTAL STRUCTURE OF THE MYOBACTERIUM TUBERCULOSIS BETA-KETO CARRIER PROTEIN SYNTHASE III MYCOBACTERIUM TUBERCULOSIS FATTY ACID BIOSYNTHESIS MYOBACTERIUM TUBERCULOSIS STRUCTURFOR SUBSTRATE SPECIFICITY STRUCTURAL GENOMICS PSI PROTEISTRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III J.BIOL.CHEM. V. 276 20516 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
2 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
2 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
3 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
4 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
6 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
7 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
11 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
12 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
13 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
14 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
15 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
16 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAO; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HZP; Ligand: DAO; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 1hzp.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y9G LBT 0.03028 0.41409 1.33333
2 2Y9G LAT 0.03028 0.41409 1.33333
3 2QS8 MET 0.0347 0.41732 1.49254
4 5T8U LPA 0.04516 0.4003 1.49254
5 4XH0 ADP 0.04094 0.41446 1.79104
6 4D52 GIV 0.01769 0.42673 1.90476
7 4D52 GXL 0.03975 0.41445 1.90476
8 4D4U FUC GAL NAG 0.0386 0.414 1.90476
9 3TXO 07U 0.02687 0.40859 2.08955
10 3GL0 HXX 0.03578 0.40555 2.08955
11 4G4P GLN 0.03159 0.41959 2.45902
12 4NV1 TYD 0.04802 0.40984 2.46914
13 3N9Q OGA 0.04786 0.40489 2.68657
14 4USS GSH 0.04123 0.41316 2.76923
15 4WXJ GLU 0.01302 0.44084 2.97398
16 4OKS 2T9 0.0423 0.40871 2.98507
17 3P48 DUP 0.04109 0.40244 3.40136
18 1NE6 SP1 0.005763 0.43817 3.53357
19 2CI0 1CM 0.04558 0.40009 3.8806
20 1M2X MCO 0.04473 0.40844 4.03587
21 3VMG 9CA 0.03523 0.4059 4.1791
22 1U9L ASN ARG PRO ILE LEU SER LEU 0.04135 0.41408 4.28571
23 3OF1 CMP 0.03088 0.41239 4.47154
24 4NVP 7CH 0.03889 0.40047 4.78469
25 2XHK AKG 0.03104 0.42002 4.95496
26 5CQG 55C 0.03153 0.42089 5.37313
27 5EOO CIT 0.04105 0.42016 5.66038
28 3OCP CMP 0.03669 0.40842 5.7554
29 2ZZV LAC 0.0495 0.40702 5.97015
30 3K60 ADP 0.01408 0.43897 6.27803
31 1MV8 SUC 0.0001501 0.49781 6.56716
32 4GGZ BTN 0.04873 0.40187 6.95652
33 4MUV PCG 0.01171 0.42312 7.04225
34 1YSL COA 0.005166 0.42976 7.16418
35 1XPK HMG 0.00004523 0.48913 7.76119
36 1XPM HMG 0.0004177 0.45384 7.76119
37 1XPK CAA 0.0008616 0.45073 7.76119
38 1XPM CAA 0.002031 0.42884 7.76119
39 2XDQ MGX 0.02908 0.42043 8.0597
40 5DKK FMN 0.006417 0.42875 8.96552
41 2PR5 FMN 0.006034 0.43 9.09091
42 5DJU FMN 0.007691 0.42181 9.83607
43 5KQG 6VX 0.03344 0.41055 10.1124
44 5LUN OGA 0.00714 0.44574 10.1493
45 1XJD STU 0.01929 0.40626 10.1493
46 1D6H COA 0.0003318 0.41539 15.8209
47 5WX3 COA 0.001156 0.44529 16.7164
48 2WYA HMG 0.000114 0.41881 18.209
49 2XKO AKG 0.02521 0.42562 19.1011
50 4RLT FSE 0.03385 0.4068 24.0506
51 1EE0 CAA 0.002542 0.42482 33.4328
52 4JD3 COA 0.0003701 0.41986 34.0299
53 4JD3 PLM 0.0004293 0.41188 34.0299
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