Receptor
PDB id Resolution Class Description Source Keywords
2I6U 2.2 Å EC: 2.1.3.3 CRYSTAL STRUCTURE OF ORNITHINE CARBAMOYLTRANSFERASE COMPLEXED WITH CARBAMOYL PHOSPHATE AND L-NORVALINE FROM M YCOBACTERIUM TUBERCULOSIS (RV1656) AT 2.2 A MYCOBACTERIUM TUBERCULOSIS X-RAY CRYSTALLOGRAPHY MYCOBACTERIUM TUBERCULOSIS ORNITHINE CARBAMYOLTRANSFERASE CARBAMOYL PHOSPHATE L- NORVALINE STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: THE CRYSTAL STRUCTURES OF ORNITHINE CARBAMOYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSIS AND ITS TERNARY COMPLEX WITH CARBAMOYL PHOSPHATE AND L-NORVALINE REVEAL THE ENZYME'S CATALYTIC MECHANISM J.MOL.BIOL. V. 375 1052 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CP A:500;
B:501;
C:502;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
141.02 C H4 N O5 P C(=O)...
NVA A:600;
B:601;
C:602;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
117.146 C5 H11 N O2 CCC[C...
SO4 A:800;
A:801;
B:801;
C:801;
C:802;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I6U 2.2 Å EC: 2.1.3.3 CRYSTAL STRUCTURE OF ORNITHINE CARBAMOYLTRANSFERASE COMPLEXED WITH CARBAMOYL PHOSPHATE AND L-NORVALINE FROM M YCOBACTERIUM TUBERCULOSIS (RV1656) AT 2.2 A MYCOBACTERIUM TUBERCULOSIS X-RAY CRYSTALLOGRAPHY MYCOBACTERIUM TUBERCULOSIS ORNITHINE CARBAMYOLTRANSFERASE CARBAMOYL PHOSPHATE L- NORVALINE STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: THE CRYSTAL STRUCTURES OF ORNITHINE CARBAMOYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSIS AND ITS TERNARY COMPLEX WITH CARBAMOYL PHOSPHATE AND L-NORVALINE REVEAL THE ENZYME'S CATALYTIC MECHANISM J.MOL.BIOL. V. 375 1052 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2I6U - NVA C5 H11 N O2 CCC[C@@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2I6U - NVA C5 H11 N O2 CCC[C@@H](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
3 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
4 2I6U - NVA C5 H11 N O2 CCC[C@@H](....
5 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[C@@H](....
6 1OTH - PAO C7 H15 N2 O6 P C(C[C@@H](....
7 1EP9 - CP C H4 N O5 P C(=O)(N)OP....
8 1C9Y - NVA C5 H11 N O2 CCC[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CP 1 1
2 UVW 0.52381 0.638889
3 PCT 0.409091 0.731707
Ligand no: 2; Ligand: NVA; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 NVA 1 1
2 DBB 0.636364 0.869565
3 ABA 0.636364 0.869565
4 NLE 0.62963 0.92
5 DAB 0.56 0.689655
6 HSE 0.56 0.666667
7 HCS 0.538462 0.740741
8 API 0.538462 0.714286
9 ONL 0.517241 0.785714
10 2RA 0.5 0.6
11 SER 0.5 0.62069
12 MSE 0.5 0.733333
13 DGN 0.5 0.666667
14 MED 0.5 0.758621
15 DGL 0.5 0.740741
16 DSN 0.5 0.62069
17 GLU 0.5 0.740741
18 MET 0.5 0.758621
19 GLN 0.5 0.666667
20 GGL 0.5 0.740741
21 MT2 0.484848 0.657143
22 ORN 0.482759 0.714286
23 LEU 0.481481 0.8
24 DCY 0.48 0.666667
25 C2N 0.48 0.692308
26 CYS 0.48 0.666667
27 DAS 0.461538 0.62069
28 ASP 0.461538 0.62069
29 6CL 0.454545 0.689655
30 MEQ 0.454545 0.636364
31 DLY 0.451613 0.689655
32 UN1 0.451613 0.714286
33 11C 0.451613 0.714286
34 DHH 0.4375 0.689655
35 LYS 0.4375 0.666667
36 ALA 0.434783 0.652174
37 DAL 0.434783 0.652174
38 ILE 0.428571 0.833333
39 MLZ 0.428571 0.647059
40 AS2 0.428571 0.666667
41 VAH 0.428571 0.714286
42 3AR 0.425 0.621622
43 NPI 0.424242 0.689655
44 VIO 0.414634 0.638889
45 CSS 0.413793 0.6
46 26P 0.411765 0.645161
47 2FM 0.411765 0.666667
48 HL5 0.40625 0.777778
49 MF3 0.4 0.645161
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I6U; Ligand: NVA; 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: 2i6u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2I6U; Ligand: CP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2i6u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3R7F CP 43.9739
Pocket No.: 3; Query (leader) PDB : 2I6U; Ligand: CP; 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: 2i6u.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2I6U; Ligand: NVA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2i6u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2I6U; Ligand: NVA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2i6u.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2I6U; Ligand: CP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2i6u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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