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: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 NVA 1 1
2 ABA 0.636364 0.869565
3 DBB 0.636364 0.869565
4 NLE 0.62963 0.92
5 HSE 0.56 0.666667
6 DAB 0.56 0.689655
7 HCS 0.538462 0.740741
8 API 0.538462 0.714286
9 ONL 0.517241 0.785714
10 GLU 0.5 0.740741
11 2RA 0.5 0.6
12 MET 0.5 0.758621
13 GGL 0.5 0.740741
14 DGL 0.5 0.740741
15 DSN 0.5 0.62069
16 MSE 0.5 0.733333
17 GLN 0.5 0.666667
18 SER 0.5 0.62069
19 DGN 0.5 0.666667
20 MED 0.5 0.758621
21 MT2 0.484848 0.657143
22 ORN 0.482759 0.714286
23 LEU 0.481481 0.8
24 CYS 0.48 0.666667
25 DCY 0.48 0.666667
26 C2N 0.48 0.692308
27 ASP 0.461538 0.62069
28 DAS 0.461538 0.62069
29 MEQ 0.454545 0.636364
30 6CL 0.454545 0.689655
31 11C 0.451613 0.714286
32 DLY 0.451613 0.689655
33 UN1 0.451613 0.714286
34 DHH 0.4375 0.689655
35 LYS 0.4375 0.666667
36 DAL 0.434783 0.652174
37 ALA 0.434783 0.652174
38 ILE 0.428571 0.833333
39 AS2 0.428571 0.666667
40 VAH 0.428571 0.714286
41 MLZ 0.428571 0.647059
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 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: 10
This union binding pocket(no: 1) in the query (biounit: 2i6u.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5NTW 98N 0.0391 0.40081 1.16732
2 2J0B UDP 0.01251 0.40501 2.5
3 4Q0L V14 0.01786 0.41609 2.9316
4 2F7A BEZ 0.009342 0.40949 3.44828
5 4E1O PLP PVH 0.0311 0.40051 3.90879
6 5WQJ 7N3 0.01243 0.40308 4.7138
7 5IXJ THR 0.042 0.40276 8.46906
8 5G1N PAL 0.00059 0.42806 44.2997
9 1ML4 PAL 0.0001371 0.45897 45.6026
10 1EKX PAL 0.0002136 0.45396 47.557
Pocket No.: 2; Query (leader) PDB : 2I6U; Ligand: CP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2i6u.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2I6U; Ligand: CP; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 2i6u.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5T9E NAP 0.01385 0.42472 1.47601
2 5T9F NAP 0.03021 0.41693 1.47601
3 5T9F TYR 0.04552 0.40807 1.47601
4 2ZUX RAM 0.01197 0.40766 1.62866
5 2AWN ADP 0.02258 0.40485 1.62866
6 3QDK QDK 0.004151 0.43997 2.9316
7 5X40 ACP 0.003359 0.45062 3.76712
8 4K7O EKZ 0.0217 0.40356 4.16667
9 2NTK IMP 0.003231 0.44168 4.5045
10 5EYP GDP 0.03306 0.40597 5.8427
11 1OXV ANP 0.003159 0.41873 7.49186
12 3DAG FEG 0.01547 0.42081 8.46906
13 2PK4 ACA 0.005341 0.40338 8.75
14 5ITZ GDP 0.02477 0.40718 9.44882
15 3NOJ PYR 0.01626 0.40465 10.5042
16 3R7F CP 0.000000005022 0.71882 43.9739
17 5G1N PAL 0.00000001023 0.60978 44.2997
18 1ML4 PAL 0.00000000846 0.6266 45.6026
19 1EKX PAL 0.000000001856 0.65472 47.557
Pocket No.: 4; Query (leader) PDB : 2I6U; Ligand: NVA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2I6U; Ligand: NVA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2I6U; Ligand: CP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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