Receptor
PDB id Resolution Class Description Source Keywords
3KZN 1.8 Å EC: 2.1.3.9 CRYSTAL STRUCTURE OF N-ACETYL-L-ORNITHINE TRANSCARBAMYLASE COMPLEXED WITH N-ACETYL-L-ORNIRTHINE XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS TRANSCARBAMYLASE AMINO-ACID BIOSYNTHESIS ARGININE BIOSYNTHESIS CYTOPLASM TRANSFERASE
Ref.: STRUCTURES OF N-ACETYLORNITHINE TRANSCARBAMOYLASE FROM XANTHOMONAS CAMPESTRIS COMPLEXED WITH SUBSTRATES AND SUBSTRATE ANALOGS IMPLY MECHANISMS FOR SUBSTRATE BINDING AND CATALYSIS. PROTEINS V. 64 532 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AOR A:345;
 Valid;
 none;
 submit data
174.198 C7 H14 N2 O3 CC(=O...
GOL A:346;
A:347;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:349;
A:350;
 Invalid;
Invalid;
 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
3L02 2.3 Å EC: 2.1.3.9 CRYSTAL STRUCTURE OF N-ACETYL-L-ORNITHINE TRANSCARBAMYLASE E92A MUTANT COMPLEXED WITH CARBAMYL PHOSPHATE AND N- S UCCINYL-L-NORVALINE XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS TRANSCARBAMYLASE AMINO-ACID BIOSYNTHESIS ARGININE BIOSYNTHESIS CYTOPLASM TRANSFERASE
Ref.: A SINGLE MUTATION IN THE ACTIVE SITE SWAPS THE SUBSTRATE SPECIFICITY OF N-ACETYL-L-ORNITHINE TRANSCARBAMYLASE AND N-SUCCINYL-L-ORNITHINE TRANSCARBAMYLASE. PROTEIN SCI. V. 16 1689 2007
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3L02 - SN0 C9 H15 N O5 CCC[C@@H](....
2 3KZK - OLN C8 H15 N3 O4 CC(=O)N[C@....
3 3KZO - CP C H4 N O5 P C(=O)(N)OP....
4 3KZN - AOR C7 H14 N2 O3 CC(=O)N[C@....
5 3M5D - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
6 3M4N - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
7 3KZM - CP C H4 N O5 P C(=O)(N)OP....
8 3M5C - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
9 3L04 - SN0 C9 H15 N O5 CCC[C@@H](....
10 3M4J - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3L02 - SN0 C9 H15 N O5 CCC[C@@H](....
2 3KZK - OLN C8 H15 N3 O4 CC(=O)N[C@....
3 3KZO - CP C H4 N O5 P C(=O)(N)OP....
4 3KZN - AOR C7 H14 N2 O3 CC(=O)N[C@....
5 3M5D - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
6 3M4N - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
7 3KZM - CP C H4 N O5 P C(=O)(N)OP....
8 3M5C - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
9 3L04 - SN0 C9 H15 N O5 CCC[C@@H](....
10 3M4J - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3L02 - SN0 C9 H15 N O5 CCC[C@@H](....
2 3KZK - OLN C8 H15 N3 O4 CC(=O)N[C@....
3 3KZO - CP C H4 N O5 P C(=O)(N)OP....
4 3KZN - AOR C7 H14 N2 O3 CC(=O)N[C@....
5 3M5D - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
6 3M4N - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
7 3KZM - CP C H4 N O5 P C(=O)(N)OP....
8 3M5C - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
9 3L04 - SN0 C9 H15 N O5 CCC[C@@H](....
10 3M4J - PA9 C9 H17 N2 O7 P CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AOR; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 AOR 1 1
2 OLN 0.585366 0.842105
3 AAG 0.55814 0.820513
4 AN0 0.555556 0.742857
5 NLQ 0.552632 0.8
6 NLG 0.540541 0.764706
7 SUO 0.534884 0.857143
8 AQQ 0.512195 0.878788
9 AME 0.5 0.692308
10 AQK 0.487805 0.72973
11 SAC 0.485714 0.722222
12 SC2 0.472222 0.764706
13 RDM 0.4375 0.722222
14 NSK 0.416667 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: AOR; Similar ligands found: 135
No: Ligand Similarity coefficient
1 P4B 0.9704
2 GLY MET 0.9663
3 NCD 0.9551
4 GLY ASP 0.9372
5 1AL 0.9370
6 NIG 0.9370
7 GLY LEU 0.9336
8 HCT 0.9306
9 VPR 0.9272
10 PDC 0.9269
11 EKN 0.9260
12 5XW 0.9260
13 CIT 0.9244
14 TRA 0.9241
15 FLC 0.9239
16 RSM 0.9211
17 NFQ 0.9200
18 ICT 0.9185
19 DMO 0.9142
20 HCA 0.9126
21 CDT 0.9117
22 OMD 0.9083
23 PCV 0.9058
24 ALA LEU 0.9050
25 0GZ 0.9023
26 GV9 0.9004
27 AH8 0.9003
28 1N4 0.8997
29 ASF 0.8988
30 0FA 0.8987
31 TRC 0.8987
32 OEM 0.8986
33 FRU 0.8973
34 8G0 0.8967
35 7QD 0.8958
36 CCB 0.8954
37 DA4 0.8952
38 G88 0.8946
39 ALA GLN 0.8940
40 3S6 0.8932
41 F12 0.8916
42 PD2 0.8896
43 SSM 0.8893
44 0CG 0.8881
45 OKM 0.8875
46 OVP 0.8861
47 P23 0.8860
48 NQM 0.8854
49 ALA GLU 0.8852
50 V6F 0.8852
51 AHD 0.8851
52 0GY 0.8846
53 NTC 0.8840
54 PRZ 0.8839
55 AEH 0.8835
56 5UK 0.8834
57 4AV 0.8834
58 XQB 0.8831
59 BRR 0.8831
60 2CG 0.8829
61 ALA LYS 0.8815
62 3MF 0.8812
63 OW7 0.8808
64 2ED 0.8807
65 OW4 0.8806
66 II6 0.8803
67 CDV 0.8800
68 EUG 0.8785
69 4A5 0.8783
70 2EH 0.8782
71 3R6 0.8782
72 3MB 0.8782
73 HQ9 0.8780
74 V55 0.8775
75 XEN 0.8774
76 VNL 0.8773
77 87L 0.8770
78 212 0.8768
79 HLD 0.8765
80 3S4 0.8756
81 DNF 0.8756
82 IN2 0.8755
83 AS3 0.8741
84 MB1 0.8741
85 EV0 0.8738
86 43W 0.8733
87 C4L 0.8733
88 6R8 0.8727
89 TSS 0.8720
90 G01 0.8717
91 OVM 0.8715
92 4WK 0.8713
93 ORO 0.8712
94 JAA 0.8705
95 FWB 0.8705
96 SF6 0.8695
97 LFR 0.8693
98 DOR 0.8692
99 5XR 0.8689
100 HPT 0.8688
101 SIF 0.8684
102 MNP 0.8684
103 CKU 0.8674
104 7A3 0.8673
105 MZM 0.8673
106 BK9 0.8673
107 SRO 0.8664
108 7UC 0.8655
109 DG2 0.8655
110 CUW 0.8636
111 DNC 0.8633
112 YTX 0.8631
113 9KH 0.8628
114 3HP 0.8626
115 6LW 0.8625
116 0F9 0.8623
117 ONR 0.8621
118 0LH 0.8621
119 ALA DGL 0.8611
120 S2T 0.8610
121 7A2 0.8607
122 C26 0.8606
123 34D 0.8596
124 EWG 0.8595
125 D1X 0.8594
126 DZA 0.8594
127 3HG 0.8593
128 VM1 0.8591
129 8SZ 0.8587
130 FUD 0.8580
131 R1P 0.8571
132 KDO 0.8554
133 4M4 0.8547
134 GLY CYS 0.8529
135 IFG 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L02; Ligand: CP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3l02.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ML4 PAL 25
Pocket No.: 2; Query (leader) PDB : 3L02; 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: 2) in the query (biounit: 3l02.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3L02; 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: 3l02.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3L02; Ligand: SN0; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3l02.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ML4 PAL 25
Pocket No.: 5; Query (leader) PDB : 3L02; Ligand: SN0; 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: 3l02.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3L02; Ligand: SN0; 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: 3l02.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback