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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 5OY 0.416667 0.610169
4 2JJ 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 with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 1duv.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZV6 4HB 1.42349
2 3ZV6 NAD 1.42349
3 3X27 TRP 1.5015
4 2AWN ADP 1.5015
5 1F6D UDP 1.8018
6 2H7C SIA 1.8018
7 3B1J NAD 1.8018
8 2GPT SKM 1.91205
9 2J0B UDP 2.14286
10 1II7 DA 2.4024
11 4CSD MFU 2.57353
12 2JAP J01 2.83401
13 2OWZ CIT 3.01205
14 2HK1 FUD 3.23625
15 3ZW2 NAG GAL FUC 3.44828
16 4UXH T5A 3.80435
17 1B0U ATP 3.81679
18 5F7U GLC GLC 3.9039
19 2QUN FUD 4.13793
20 1RZM PEP 4.2042
21 3BY9 SIN 4.23077
22 2QQ0 ADP 4.34783
23 2QQ0 TMP 4.34783
24 2QQ0 ANP 4.34783
25 2QQ0 THM 4.34783
26 2BS5 BGC GAL FUC 4.44444
27 5G5G FAD 4.5045
28 5T9F TYR 5.16605
29 1RRC ADP 5.31561
30 4UTG ANP 5.40541
31 2PFY PCA 5.64784
32 5A0U CHT 5.70571
33 5A5D 5LC 6.22837
34 1OXV ANP 6.30631
35 3LA3 2FT 6.58436
36 2BO4 FLC 6.60661
37 2XKO AKG 6.75676
38 2XHK AKG 6.75676
39 3OID TCL 7.75194
40 5U75 SIA GAL NDG FUC 8.33333
41 1P0Z FLC 8.39695
42 1GQ2 OXL 8.40841
43 1ULE GLA GAL NAG 8.66667
44 5LV1 78T 10
45 5F06 GSH 10.6481
46 2B4B B33 13.4503
47 3KO0 TFP 17.8218
48 1EKX PAL 25.7235
49 1D09 PAL 25.8065
50 5VJN IR8 26.738
51 3R7F CP 26.9737
52 4BJH PAL 34.7826
53 5G1N PAL 41.7197
54 1ML4 PAL 42.2078
55 6HL7 CP 45.045
56 3L02 SN0 49.5495
57 3L02 CP 49.5495
Pocket No.: 2; Query (leader) PDB : 1DUV; Ligand: PSQ; Similar sites found with APoc: 74
This union binding pocket(no: 2) in the query (biounit: 1duv.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2OG2 MLI 1.5015
2 2VVG ADP 1.5015
3 3B9Q MLI 1.65563
4 4PPF FLC 1.8018
5 3ITJ CIT 1.8018
6 5AK0 8V1 1.8018
7 5G6U YJM 1.91571
8 1K7W AS1 2.1021
9 5NC1 NAG 2.1097
10 2WHX ADP 2.4024
11 1UZ4 IFL 2.4024
12 4NES UDP 2.4024
13 1JI0 ATP 2.5
14 4MLN ODV 2.55102
15 1JJ7 ADP 2.69231
16 3LRE ADP 2.7027
17 1GOJ ADP 2.7027
18 4WZ6 ATP 2.75862
19 4RM0 FUC NAG GAL 2.8481
20 1GTE FAD 3.003
21 1M5B BN1 3.04183
22 2PZE ATP 3.05677
23 5ZXD ATP 3.3033
24 1T5C ADP 3.3033
25 2Q37 3AL 3.31492
26 3P7G MAN 3.42466
27 5X40 ACP 3.42466
28 5GZZ GSH 3.6036
29 3CIF G3H 3.6036
30 4U00 ADP 3.68852
31 1G6H ADP 3.89105
32 1XP8 AGS 3.9039
33 1SNN 5RP 3.96476
34 4CME KTZ 4.86111
35 5JCJ 6JM 4.86111
36 4CM9 YGL 4.86111
37 4CMI M4V 4.86111
38 2J8R MSL 5.23256
39 3AJ4 SEP 5.35714
40 3QDK QDK 5.40541
41 5YV5 ADP 5.40541
42 1YQT ADP 5.40541
43 2Y65 ADP 5.70571
44 6A20 ADP 5.70571
45 3SZB I1E 6.00601
46 1BG2 ADP 6.15385
47 3E4O SIN 6.22951
48 2OFW ADX 6.25
49 4QM7 GTP 6.43275
50 3B99 U51 6.90691
51 3FWN 6PG 6.90691
52 2W58 ADP 6.93069
53 2KIN ADP 7
54 1XX6 ADP 7.32984
55 4YMU ATP 7.5
56 5X7Q GLC 7.50751
57 5Y6N ADP 7.80781
58 2ZPT A3P 8.13559
59 1CHM CMS 8.40841
60 1LNX URI 8.64198
61 5JCM NAD 8.70871
62 5JCM ISD 8.70871
63 5JCM FAD 8.70871
64 5LTJ ADP 9.00901
65 2NCD ADP 9.00901
66 1SW1 PBE 9.45455
67 3A4M ADP 9.60961
68 4AG5 ADP 10.2102
69 3O7J 2AL 11.1111
70 4C0R GDS 11.2903
71 2B8T THM 13.0045
72 6C90 ADP 13.4615
73 1W4R TTP 14.8718
74 1FWV SGA MAG FUC 14.9254
Pocket No.: 3; Query (leader) PDB : 1DUV; Ligand: PSQ; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 1duv.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5AYE BMA BMA 2.1021
2 1LH0 ORO 2.34742
3 6BK3 B2S 2.4024
4 5KMS NAD 2.4024
5 5J32 IPM 2.7027
6 5E4R 40E 2.7027
7 4XDZ 40E 2.7027
8 2Z9I GLY ALA THR VAL 2.77778
9 5CKS GAL 3.003
10 2P7Q GG6 3.00752
11 4UDK BMA 4.5045
12 3HQP OXL 4.8048
13 4CM8 IZ9 4.86111
14 2RNF UM3 5
15 3VM7 GLC 5.40541
16 5KOD IAC 10.2102
17 1T0S BML 13.9535
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