Receptor
PDB id Resolution Class Description Source Keywords
1DUV 1.7 Å EC: 2.1.3.3 CRYSTAL STRUCTURE OF E. COLI ORNITHINE TRANSCARBAMOYLASE COMPLEXED WITH NDELTA-L-ORNITHINE-DIAMINOPHOSPHINYL-N- S ULPHONIC ACID (PSORN) ESCHERICHIA COLI ENZYME-INHIBITOR COMPLEX TRANSFERASE
Ref.: MECHANISM OF INACTIVATION OF ORNITHINE TRANSCARBAMOYLASE BY NDELTA -(N'-SULFODIAMINOPHOSPHINYL)-L-ORNITHINE, A TRUE TRANSITION STATE ANALOGUE? CRYSTAL STRUCTURE AND IMPLICATIONS FOR CATALYTIC MECHANISM. J.BIOL.CHEM. V. 275 20012 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD G:404;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PSQ G:401;
H:402;
I:403;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 1.6 pM
290.235 C5 H15 N4 O6 P S C(C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DUV 1.7 Å EC: 2.1.3.3 CRYSTAL STRUCTURE OF E. COLI ORNITHINE TRANSCARBAMOYLASE COMPLEXED WITH NDELTA-L-ORNITHINE-DIAMINOPHOSPHINYL-N- S ULPHONIC ACID (PSORN) ESCHERICHIA COLI ENZYME-INHIBITOR COMPLEX TRANSFERASE
Ref.: MECHANISM OF INACTIVATION OF ORNITHINE TRANSCARBAMOYLASE BY NDELTA -(N'-SULFODIAMINOPHOSPHINYL)-L-ORNITHINE, A TRUE TRANSITION STATE ANALOGUE? CRYSTAL STRUCTURE AND IMPLICATIONS FOR CATALYTIC MECHANISM. J.BIOL.CHEM. V. 275 20012 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[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 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[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: PSQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PSQ 1 1
2 PAO 0.471698 0.714286
3 2JJ 0.416667 0.610169
4 5OY 0.416667 0.610169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DUV; Ligand: PSQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1duv.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DUV; Ligand: PSQ; 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: 1duv.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DUV; Ligand: PSQ; Similar sites found: 33
This union binding pocket(no: 3) in the query (biounit: 1duv.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PPF FLC 0.002068 0.46275 1.8018
2 3B1J NAD 0.008439 0.40887 1.8018
3 1JI0 ATP 0.009506 0.42385 2.5
4 1GOJ ADP 0.03192 0.40456 2.7027
5 4RM0 FUC NAG GAL 0.02418 0.40017 2.8481
6 1GTE FAD 0.03046 0.40741 3.003
7 5X40 ACP 0.007244 0.40158 3.42466
8 5GZZ GSH 0.01809 0.41164 3.6036
9 1SNN 5RP 0.01332 0.40368 3.96476
10 2QQ0 TMP 0.002638 0.43263 4.34783
11 2QQ0 ANP 0.003488 0.42723 4.34783
12 2QQ0 THM 0.003501 0.42446 4.34783
13 5G5G FAD 0.01675 0.40713 4.5045
14 4IGH FMN 0.04151 0.40261 4.8048
15 4IGH ORO 0.04151 0.40261 4.8048
16 4IGH 1EA 0.04151 0.40261 4.8048
17 4CMI M4V 0.01154 0.40284 4.86111
18 2OFW ADX 0.01941 0.4004 6.25
19 4YMU ATP 0.007252 0.42502 7.5
20 5GJC ATP 0.006986 0.42127 7.80781
21 2ZPT A3P 0.02234 0.40926 8.13559
22 5JCM ISD 0.03837 0.40486 8.70871
23 5JCM NAD 0.03837 0.40486 8.70871
24 5JCM FAD 0.03735 0.40486 8.70871
25 2NCD ADP 0.02583 0.40477 9.00901
26 4C0R GDS 0.007619 0.40227 11.2903
27 1W4R TTP 0.01019 0.40125 14.8718
28 1EKX PAL 0.00000000406 0.60544 25.7235
29 1D09 PAL 0.02887 0.45164 25.8065
30 3R7F CP 0.000000002378 0.55612 26.9737
31 5G1N PAL 0.000000007133 0.68958 41.7197
32 1ML4 PAL 0.000000004472 0.59992 42.2078
33 3L02 CP 0.00000001615 0.63714 49.5495
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