Receptor
PDB id Resolution Class Description Source Keywords
3PC4 1.7 Å EC: 4.2.1.22 FULL LENGTH STRUCTURE OF CYSTATHIONINE BETA-SYNTHASE FROM DR IN COMPLEX WITH SERINE DROSOPHILA MELANOGASTER CBS SYNTHASE PLP HEME CARBANION LYASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE ACTIVATION AND REGUL CYSTATHIONINE BETA-SYNTHASE (CBS) DOMAINS IN CYSTAT {BETA}-SYNTHASE. PROC.NATL.ACAD.SCI.USA V. 107 20958 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:701;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
KOU A:702;
 Valid;
 none;
 submit data
334.219 C11 H15 N2 O8 P Cc1c(...
NA A:703;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PC3 1.55 Å EC: 4.2.1.22 FULL LENGTH STRUCTURE OF CYSTATHIONINE BETA-SYNTHASE FROM DR IN COMPLEX WITH AMINOACRYLATE DROSOPHILA MELANOGASTER CBS SYNTHASE PLP HEME AMINOACRYLATE LYASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE ACTIVATION AND REGUL CYSTATHIONINE BETA-SYNTHASE (CBS) DOMAINS IN CYSTAT {BETA}-SYNTHASE. PROC.NATL.ACAD.SCI.USA V. 107 20958 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PC3 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 3PC4 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PC3 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 3PC4 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PC3 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 3PC4 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KOU; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 KOU 1 1
2 PL6 0.761194 0.87931
3 F0G 0.738462 0.892857
4 P70 0.69863 0.894737
5 PUS 0.69863 0.791045
6 PL5 0.69863 0.836066
7 EPC 0.676923 0.857143
8 FEJ 0.676056 0.912281
9 SER PLP 0.671429 0.910714
10 5DK 0.671053 0.84127
11 EQJ 0.671053 0.84127
12 0JO 0.647059 0.864407
13 Q0P 0.62963 0.822581
14 4LM 0.623188 0.847458
15 EVM 0.619718 0.982143
16 6DF 0.616438 0.810345
17 PLT 0.614458 0.822581
18 Z98 0.608108 0.83871
19 FEV 0.605634 0.833333
20 EXT 0.571429 0.862069
21 PLP 0.555556 0.836364
22 MPM 0.547945 0.844828
23 PZP 0.546875 0.839286
24 PLP PHE 0.542169 0.827586
25 AN7 0.535211 0.807018
26 HCP 0.533333 0.803279
27 P3D 0.533333 0.793651
28 PLP ALO 0.532468 0.859649
29 FOO 0.527778 0.844828
30 PFM 0.525641 0.803279
31 PLP 999 0.525641 0.859649
32 PLP PVH 0.517241 0.746269
33 P89 0.5 0.746269
34 PLS 0.493506 0.868852
35 O1G 0.488372 0.83871
36 GLY PLP 0.486842 0.810345
37 3QP 0.480519 0.807018
38 KET 0.475 0.85
39 PLP ABU 0.469136 0.8
40 PLP MYB 0.460674 0.724638
41 LUK 0.45977 0.768116
42 LUH 0.45977 0.768116
43 PDA 0.448718 0.822581
44 PP3 0.448718 0.822581
45 PDD 0.448718 0.822581
46 PLP PUT 0.444444 0.761905
47 PLR 0.439394 0.754386
48 TLP 0.4375 0.852459
49 2BK 0.4375 0.852459
50 2BO 0.4375 0.852459
51 PXP 0.434783 0.824561
52 C6P 0.432099 0.83871
53 PPD 0.432099 0.83871
54 P0P 0.428571 0.836364
55 PY5 0.426829 0.787879
56 ILP 0.416667 0.796875
57 PGU 0.416667 0.8125
58 PDG 0.416667 0.8125
59 CBA 0.416667 0.8125
60 7XF 0.416667 0.8125
61 QLP 0.411765 0.764706
62 L7N 0.411765 0.726027
63 LPI 0.411765 0.753623
64 PLG 0.410256 0.809524
65 PMP 0.408451 0.8
66 CKT 0.407407 0.915254
67 PY6 0.406977 0.764706
68 0PR 0.404494 0.825397
69 GT1 0.402778 0.737705
70 5PA 0.402439 0.8
71 ORX 0.402299 0.8
72 N5F 0.402299 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: KOU; Similar ligands found: 31
No: Ligand Similarity coefficient
1 P1T 0.9731
2 PLI 0.9643
3 LCS 0.9604
4 PLP SER 0.9541
5 7TS 0.9478
6 PLP 2TL 0.9448
7 DCS 0.9380
8 PLP GLY 0.9307
9 OJQ 0.9219
10 PM9 0.9205
11 MET PLP 0.9201
12 PLP CYS 0.9196
13 PMH 0.9166
14 PLP MET 0.9164
15 PLP AOA 0.9147
16 IK2 0.9141
17 IN5 0.9136
18 3LM 0.9135
19 PLP 2ML 0.8988
20 PLP 2KZ 0.8801
21 ASP PLP 0.8747
22 07U 0.8740
23 LEU PLP 0.8733
24 PPE 0.8716
25 PLA 0.8659
26 PSZ 0.8657
27 PLP 0A0 0.8581
28 PPG 0.8570
29 YJD 0.8568
30 P19 0.8540
31 7CU 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PC3; Ligand: P1T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3pc3.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PC3; Ligand: P1T; 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: 3pc3.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3PC3; Ligand: P1T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3pc3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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