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Receptor
PDB id Resolution Class Description Source Keywords
3JDW 2.4 Å EC: 2.1.4.1 CRYSTAL STRUCTURE AND MECHANISM OF L-ARGININE: GLYCINE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED IN CREAB IOSYNTHESIS HOMO SAPIENS TRANSFERASE CREATINE BIOSYNTHESIS CATALYTIC TRIAD REACTIOMECHANISM NOVEL FOLD FIVEFOLD PSEUDOSYMMETRY
Ref.: CRYSTAL STRUCTURE AND MECHANISM OF HUMAN L-ARGININE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED CREATINE BIOSYNTHESIS. EMBO J. V. 16 3373 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ORN A:500;
Valid;
none;
Ki = 253 uM
132.161 C5 H12 N2 O2 C(C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JDW 2.4 Å EC: 2.1.4.1 CRYSTAL STRUCTURE AND MECHANISM OF L-ARGININE: GLYCINE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED IN CREAB IOSYNTHESIS HOMO SAPIENS TRANSFERASE CREATINE BIOSYNTHESIS CATALYTIC TRIAD REACTIOMECHANISM NOVEL FOLD FIVEFOLD PSEUDOSYMMETRY
Ref.: CRYSTAL STRUCTURE AND MECHANISM OF HUMAN L-ARGININE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED CREATINE BIOSYNTHESIS. EMBO J. V. 16 3373 1997
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JDX - NVA C5 H11 N O2 CCC[C@@H](....
2 9JDW - ABA C4 H9 N O2 CC[C@@H](C....
3 8JDW - ALA C3 H7 N O2 C[C@@H](C(....
4 6JDW - ABU C4 H9 N O2 C(CC(=O)O)....
5 4JDW - ARG C6 H15 N4 O2 C(C[C@@H](....
6 7JDW - DAV C5 H12 N O2 C(CC[NH3+]....
7 3JDW Ki = 253 uM ORN C5 H12 N2 O2 C(C[C@@H](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JDX - NVA C5 H11 N O2 CCC[C@@H](....
2 9JDW - ABA C4 H9 N O2 CC[C@@H](C....
3 8JDW - ALA C3 H7 N O2 C[C@@H](C(....
4 6JDW - ABU C4 H9 N O2 C(CC(=O)O)....
5 4JDW - ARG C6 H15 N4 O2 C(C[C@@H](....
6 7JDW - DAV C5 H12 N O2 C(CC[NH3+]....
7 3JDW Ki = 253 uM ORN C5 H12 N2 O2 C(C[C@@H](....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JDX - NVA C5 H11 N O2 CCC[C@@H](....
2 9JDW - ABA C4 H9 N O2 CC[C@@H](C....
3 8JDW - ALA C3 H7 N O2 C[C@@H](C(....
4 6JDW - ABU C4 H9 N O2 C(CC(=O)O)....
5 4JDW - ARG C6 H15 N4 O2 C(C[C@@H](....
6 7JDW - DAV C5 H12 N O2 C(CC[NH3+]....
7 3JDW Ki = 253 uM ORN C5 H12 N2 O2 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ORN; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 ORN 1 1
2 DLY 0.714286 0.961538
3 API 0.653846 0.785714
4 DAB 0.615385 0.888889
5 NLE 0.566667 0.724138
6 2YH 0.564103 0.757576
7 11C 0.548387 0.724138
8 UN1 0.548387 0.724138
9 0TF 0.536585 0.714286
10 LYS 0.53125 0.925926
11 DHH 0.53125 0.7
12 NPI 0.515152 0.7
13 ONH 0.515152 0.735294
14 6CL 0.5 0.758621
15 26P 0.5 0.65625
16 HSE 0.5 0.733333
17 2RA 0.5 0.785714
18 CIR 0.485714 0.735294
19 NVA 0.482759 0.714286
20 HCS 0.482759 0.814815
21 MLY 0.472222 0.631579
22 ARG 0.472222 0.757576
23 2NP 0.472222 0.6
24 MLZ 0.472222 0.757576
25 DAR 0.472222 0.757576
26 CUW 0.470588 0.833333
27 2YJ 0.465116 0.714286
28 2YG 0.454545 0.714286
29 MSE 0.454545 0.636364
30 GLU 0.451613 0.689655
31 DGL 0.451613 0.689655
32 DGN 0.451613 0.677419
33 GGL 0.451613 0.689655
34 GLN 0.451613 0.677419
35 DSN 0.444444 0.689655
36 DBB 0.444444 0.666667
37 ABA 0.444444 0.666667
38 SER 0.444444 0.689655
39 5CT 0.44186 0.735294
40 WT2 0.439024 0.78125
41 HRG 0.435897 0.757576
42 ALY 0.435897 0.735294
43 ILO 0.435897 0.757576
44 AS2 0.433333 0.62069
45 DCY 0.428571 0.740741
46 CYS 0.428571 0.740741
47 C2N 0.428571 0.703704
48 NOT 0.425 0.705882
49 EXY 0.425 0.611111
50 ONL 0.424242 0.625
51 2FM 0.416667 0.677419
52 NMM 0.414634 0.714286
53 HAR 0.414634 0.625
54 VUR 0.414634 0.735294
55 4JK 0.414634 0.714286
56 MET 0.411765 0.65625
57 MED 0.411765 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JDW; Ligand: ORN; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 3jdw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1GPM CIT 1.18203
2 4P8K 38C 1.41844
3 4P8K FAD 1.41844
4 2Z49 AMG 1.65485
5 1WDA BAG 1.89125
6 5AK8 ALA ARG 1.89125
7 2AQJ TRP 1.89125
8 2AQJ FAD 1.89125
9 4DD8 BAT 1.92308
10 1IWE IMP 2.12766
11 5ZRR 9J3 2.26415
12 1Q9I FAD 2.36407
13 1Q9I TEO 2.36407
14 1VMK GUN 2.52708
15 5DMM HCS 2.58065
16 4DE3 DN8 2.6616
17 4IKZ AFS 2.83688
18 5GZ9 MAN 2.95082
19 3QVP FAD 3.07329
20 3VET ADP 3.07329
21 3VET TOY 3.07329
22 3VET CP 3.07329
23 4URS C2E 3.19149
24 1FX8 BOG 3.20285
25 4CUB GAL NAG 3.27869
26 1YNH SUO 3.5461
27 2D24 XYS XYS 3.5461
28 5IFK HPA 3.84615
29 1QF5 GDP 4.01891
30 1QF5 RPL 4.01891
31 5U0L 8YP 4.01891
32 5GP0 GPP 4.02685
33 2R0N TGC 4.31472
34 2XRH NIO 5
35 5F7J ADE 5
36 2A9G ARG 5.02392
37 1WHT BZS 5.22876
38 1KJ1 MAN 5.50459
39 4YEE 4CQ 5.55556
40 1F9A ATP 6.54762
41 6A56 LAT 7.31707
42 1XXA ARG 7.69231
43 5ETJ IM5 7.80142
44 5XHA FRU 8.51064
45 5WHU SIA GAL GLC 8.72483
46 2JAJ D20 10.0346
47 3LQV ADE 10.4348
48 3TFC PEP 12.2078
49 1B8O IMH 12.6761
50 1VBO MAN MAN MAN 12.7517
51 1VBO MAN 12.7517
52 5C9J DAO 20.202
Pocket No.: 2; Query (leader) PDB : 3JDW; Ligand: ORN; 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: 3jdw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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