Receptor
PDB id Resolution Class Description Source Keywords
2Q3D 2.2 Å EC: 2.5.1.47 2.2 A RESOLUTION CRYSTAL STRUCTURE OF O-ACETYLSERINE SULFHYD (OASS) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH THE I NTERMEDIATE ALPHA-AMINOACRYLATE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PYRIDOXAL-5-prime -PHOSPHATE SULPHUR METABOLISM CYSTEINE BIOSYNTHESIS ALPHA-AMINOACRYLATE INTETRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYSIS AND INHIBITION O O-ACETYLSERINE SULFHYDRYLASE FROM MYCOBACTERIUM TUBERCULOSIS: CRYSTAL STRUCTURES OF THE ENZYME {ALPHA}-AMINOACRYLATE INTERMEDIATE AND AN ENZYME-IN COMPLEX. J.BIOL.CHEM. V. 282 23473
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD A:312;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PDA A:311;
Valid;
none;
submit data
320.236 C11 H17 N2 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZEI 2 Å EC: 2.5.1.47 STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS O-ACETYLSERINE SULFHYDRYLASE (OASS) CYSK1 IN COMPLEX WITH A SMALL M OLECULE INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE INHIBITOR
Ref.: STRUCTURE-GUIDED DESIGN OF NOVEL THIAZOLIDINE INHIB O-ACETYL SERINE SULFHYDRYLASE FROM MYCOBACTERIUM TUBERCULOSIS. J.MED.CHEM. V. 56 6457 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
3 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
3 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
7 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
8 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
9 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
10 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
11 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
12 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
13 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
14 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
15 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
16 4JBN - SER PRO SER ILE n/a n/a
17 4JBL Kd = 0.54 mM MET C5 H11 N O2 S CSCC[C@@H]....
18 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
19 1D6S Kd = 78 uM MET PLP n/a n/a
20 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PDA; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 PP3 1 1
2 PDA 1 1
3 PDD 1 1
4 TLP 0.753846 0.966102
5 2BO 0.753846 0.966102
6 2BK 0.753846 0.966102
7 PLS 0.727273 0.918033
8 C6P 0.716418 0.918033
9 PPD 0.716418 0.918033
10 ILP 0.710145 0.934426
11 PY5 0.705882 0.890625
12 IN5 0.703125 0.965517
13 PGU 0.685714 0.888889
14 PDG 0.685714 0.888889
15 7XF 0.685714 0.888889
16 KAM 0.68 0.904762
17 LPI 0.676056 0.878788
18 QLP 0.676056 0.835821
19 PY6 0.666667 0.892308
20 N5F 0.657534 0.875
21 ORX 0.657534 0.875
22 0PR 0.653333 0.903226
23 PLG 0.651515 0.918033
24 PE1 0.648649 0.875
25 76U 0.643836 0.846154
26 CBA 0.638889 0.888889
27 PL4 0.631579 0.875
28 P1T 0.623188 0.875
29 33P 0.614286 0.885246
30 IK2 0.614286 0.846154
31 5PA 0.605634 0.875
32 EA5 0.592105 0.848485
33 PLA 0.589041 0.920635
34 AQ3 0.585366 0.861538
35 PMG 0.565789 0.892308
36 HEY 0.558442 0.861538
37 PXP 0.555556 0.813559
38 PSZ 0.551282 0.820895
39 3LM 0.551282 0.863636
40 PMP 0.546875 0.881356
41 PMH 0.540541 0.716216
42 GT1 0.538462 0.758065
43 PXG 0.530864 0.887097
44 RW2 0.530864 0.820895
45 PL2 0.525641 0.753623
46 7TS 0.512821 0.723684
47 DN9 0.511905 0.788732
48 CKT 0.506667 0.870968
49 DCS 0.506329 0.733333
50 9YM 0.506173 0.80303
51 F0G 0.473684 0.816667
52 PL8 0.470588 0.753425
53 7B9 0.45977 0.785714
54 PLP 2KZ 0.455696 0.854839
55 OJQ 0.45 0.697368
56 KOU 0.448718 0.822581
57 PLR 0.446154 0.775862
58 0JO 0.441558 0.738462
59 FEJ 0.439024 0.806452
60 PPG 0.436782 0.818182
61 P0P 0.434783 0.762712
62 RMT 0.431818 0.787879
63 CAN PLP 0.430233 0.794118
64 PLP PMP 0.428571 0.833333
65 1D0 0.428571 0.848485
66 PL6 0.426829 0.75
67 PLP 0.426471 0.762712
68 EVM 0.425 0.809524
69 4LM 0.423077 0.777778
70 Z98 0.421687 0.8
71 EPC 0.421053 0.783333
72 AN7 0.421053 0.766667
73 PZP 0.42029 0.766667
74 PLP SER 0.417722 0.916667
75 LCS 0.416667 0.675325
76 FOO 0.415584 0.803279
77 0LD 0.414141 0.635294
78 PUS 0.413793 0.684932
79 FEV 0.4125 0.765625
80 PFM 0.404762 0.793651
81 GAB PLP 0.404494 0.84127
82 PLP CYS 0.402439 0.857143
83 5DK 0.4 0.776119
84 EQJ 0.4 0.776119
Similar Ligands (3D)
Ligand no: 1; Ligand: PDA; Similar ligands found: 33
No: Ligand Similarity coefficient
1 PLI 0.9914
2 PLP GLY 0.9700
3 GLY PLP 0.9665
4 PLP AOA 0.9641
5 SER PLP 0.9544
6 L7N 0.9509
7 PLP ALO 0.9283
8 MET PLP 0.9159
9 PM9 0.9154
10 MPM 0.9152
11 PLP MET 0.9142
12 07U 0.9068
13 PLP 2TL 0.9036
14 PLP PUT 0.9005
15 HCP 0.8928
16 PLP 2ML 0.8912
17 6DF 0.8867
18 KET 0.8813
19 855 0.8726
20 2T4 0.8712
21 ASP PLP 0.8695
22 LEU PLP 0.8693
23 IRG 0.8685
24 5F3 0.8671
25 G16 0.8634
26 6SC 0.8630
27 KB8 0.8622
28 6JJ 0.8617
29 SER A2G 0.8615
30 3QP 0.8611
31 7CU 0.8590
32 UI2 0.8575
33 ROL 0.8565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZEI; Ligand: AWH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3zei.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5B3A 0JO 45.8064
2 5B3A 0JO 45.8064
Pocket No.: 2; Query (leader) PDB : 3ZEI; Ligand: AWH; 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: 3zei.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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