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Receptor
PDB id Resolution Class Description Source Keywords
4B98 1.65 Å EC: 2.6.1.18 THE STRUCTURE OF THE OMEGA AMINOTRANSFERASE FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA TRANSFERASE
Ref.: STRUCTURAL STUDIES WITH PSEUDOMONAS AND CHROMOBACTE [OMEGA]-AMINOTRANSFERASES PROVIDE INSIGHTS INTO THE DIFFERING SUBSTRATE SPECIFICITY. ACTA CRYSTALLOGR.,SECT.D V. 69 564 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL D:503;
C:503;
B:503;
A:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PLP A:501;
C:501;
D:501;
B:501;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PXG B:470;
D:470;
C:470;
A:470;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
368.278 C15 H17 N2 O7 P Cc1c(...
CA B:502;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B98 1.65 Å EC: 2.6.1.18 THE STRUCTURE OF THE OMEGA AMINOTRANSFERASE FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA TRANSFERASE
Ref.: STRUCTURAL STUDIES WITH PSEUDOMONAS AND CHROMOBACTE [OMEGA]-AMINOTRANSFERASES PROVIDE INSIGHTS INTO THE DIFFERING SUBSTRATE SPECIFICITY. ACTA CRYSTALLOGR.,SECT.D V. 69 564 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BQ0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4UHM - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4UHN - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4UHO - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 4BQ0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
6 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
7 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6FYQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4WYC Kd = 15 uM 3VS C10 H9 N3 O c1cc(ccc1C....
3 4CXR - 2BG C8 H8 N2 S c1ccc2c(c1....
4 3TFU - PL8 C16 H22 N3 O7 P Cc1c(c(c(c....
5 4MQR - 2B9 C14 H15 N4 O6 P CC1=C(/C(=....
6 4MQP - 2B1 C15 H15 N4 O5 P S Cc1c(c(c(c....
7 4XJO Kd = 132 nM 41O C20 H17 Cl N2 O2 c1cc(cc(c1....
8 5KGS Kd = 74 nM 6SR C21 H20 N2 O4 c1cc2c(cc1....
9 4W1W ic50 = 0.195 uM 3G8 C18 H17 N O3 S CCN(CC)c1c....
10 4WYG Kd = 6.8 uM 3W1 C11 H12 Cl N3 c1cc(ccc1C....
11 4MQQ - 2B6 C16 H15 N4 O6 P S Cc1c(c(c(c....
12 4XEW ic50 = 0.44 uM 40N C16 H10 F N O3 c1ccc(c(c1....
13 4W1V ic50 = 0.659 uM 3GS C16 H14 F N O5 S COC(=O)c1c....
14 4XJP Kd = 108 nM 41N C20 H20 N2 O4 CC(=O)c1cc....
15 4WYF Kd = 21.7 uM 3VX C11 H9 N O2 CC(=O)Nc1c....
16 4WYA Kd = 6.9 uM 3VQ C10 H8 N2 O S c1ccnc(c1)....
17 4W1X - 3G9 C19 H19 Cl N2 O2 CC(=O)c1cc....
18 5KGT - 6SQ C20 H20 Cl N O2 CC(=O)c1cc....
19 4WYE Kd = 41.8 uM 3VW C12 H15 N O c1ccc(cc1)....
20 4CXQ - KAP C9 H17 N O3 C[C@@H](C(....
21 4WYD Kd = 11.7 uM 3VR C12 H15 N3 CNCc1ccc(c....
22 3LV2 - SFG C15 H23 N7 O5 c1nc(c2c(n....
23 5TE2 - 7B9 C16 H22 N3 O7 P Cc1c(c(c(c....
24 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
25 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
26 1MLZ - TZA PLP n/a n/a
27 1MLY - ACZ PLP n/a n/a
28 1S07 - PLP C8 H10 N O6 P Cc1c(c(c(c....
29 3DU4 - KAP C9 H17 N O3 C[C@@H](C(....
30 4BA5 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
31 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PXG; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 PXG 1 1
2 GBC PLP 0.670732 0.95
3 GAB PLP 0.670732 0.95
4 PSZ 0.641975 0.892308
5 PLG 0.551282 0.873016
6 PLA 0.542169 0.820895
7 PDA 0.530864 0.887097
8 PP3 0.530864 0.887097
9 PDD 0.530864 0.887097
10 P1T 0.530864 0.833333
11 C6P 0.53012 0.873016
12 RW2 0.52809 0.835821
13 IK2 0.52439 0.833333
14 5PA 0.518072 0.861538
15 PMH 0.518072 0.753425
16 PLS 0.518072 0.873016
17 2BO 0.518072 0.887097
18 2BK 0.518072 0.887097
19 TLP 0.518072 0.887097
20 PPD 0.511905 0.873016
21 7TS 0.511628 0.714286
22 CBA 0.511628 0.846154
23 PY5 0.505882 0.820895
24 QLP 0.505747 0.797101
25 PMG 0.505747 0.797101
26 PDG 0.494253 0.846154
27 ILP 0.494253 0.859375
28 7XF 0.494253 0.846154
29 PGU 0.494253 0.846154
30 IN5 0.493827 0.854839
31 LPI 0.488636 0.785714
32 PY6 0.483146 0.797101
33 HEY 0.483146 0.820895
34 76U 0.483146 0.833333
35 AQ3 0.479167 0.936508
36 N5F 0.477778 0.833333
37 EA5 0.477778 0.808824
38 ORX 0.477778 0.833333
39 3LM 0.477778 0.797101
40 PL8 0.473118 0.767123
41 PE1 0.472527 0.833333
42 33P 0.470588 0.84127
43 PXP 0.466667 0.8
44 PL4 0.462366 0.833333
45 PMP 0.460526 0.866667
46 DCS 0.455556 0.723684
47 PL2 0.455556 0.742857
48 GT1 0.454545 0.71875
49 KAM 0.452632 0.833333
50 7B9 0.447917 0.8
51 1D0 0.434343 0.921875
52 0LD 0.433962 0.707317
53 ACZ PLP 0.43 0.890625
54 TZA PLP 0.43 0.890625
55 9YM 0.425532 0.818182
56 PLR 0.413333 0.704918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B98; Ligand: PXG; Similar sites found with APoc: 131
This union binding pocket(no: 1) in the query (biounit: 4b98.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4K2M O1G 1.3544
2 1GEX PLP HSA 1.68539
3 1XI9 PLP 1.72414
4 2FYF PLP 1.75879
5 4Z87 5GP 1.78571
6 3B8X G4M 1.79487
7 6C3C EJ1 1.93705
8 3PD6 PMP 1.99501
9 3PDB PMP 1.99501
10 2WZF BGC 2.00893
11 5HR5 FLC 2.00893
12 1MDZ PLP 2.03562
13 1MDZ DCS 2.03562
14 5U23 TQP 2.09424
15 3NUB UD0 2.22841
16 4E1O PLP PVH 2.23214
17 5W70 9YM 2.24719
18 2C29 DQH 2.37389
19 6DND PLP 2.43309
20 2JK0 ASP 2.46154
21 5GVL PLG 2.48869
22 5GVL GI8 2.48869
23 5X30 7XF 2.51256
24 5X30 4LM 2.51256
25 5X2Z 3LM 2.51256
26 2OGA PGU 2.75689
27 1B9I PXG 2.83505
28 1U08 PLP 2.84974
29 5W71 9YM 2.95455
30 5W71 PLP 2.95455
31 4LNL PLG 3.003
32 4LNL 2BO 3.003
33 4LNL 2BK 3.003
34 5J5R IMP 3.08483
35 5J5R 6G1 3.08483
36 3VP6 HLD 3.125
37 1DMH MCT 3.21543
38 3ITJ FAD 3.25444
39 3QVL 5HY 3.26531
40 1VJO PLP 3.30789
41 4CNK MEU 3.32481
42 1JS3 PLP 142 3.34821
43 5VEQ PMP 3.40633
44 5TXR PLP 3.57143
45 1ONI BEZ 3.62319
46 4IYO 0JO 3.77834
47 4IY7 0JO 3.77834
48 4IY7 KOU 3.77834
49 3ZRR PXG 3.90625
50 5W3Y ACO 3.97727
51 1CL2 PPG 4.05063
52 1LC8 33P 4.12088
53 2X5F PLP 4.4186
54 1PMO PLR 4.46429
55 6CD1 PLG 4.46429
56 6CD1 PLS 4.46429
57 4JUI EGR 4.46429
58 2Z9V PXM 4.59184
59 1LW4 PLP 4.61095
60 1LW4 TLP 4.61095
61 3WGC PLG 4.69208
62 5M3Z NLE 4.77387
63 5M3Z PY6 4.77387
64 1WD4 AHR 4.91071
65 3AXM 6PG 4.91071
66 6EWR PMP 4.91803
67 4M2K PLP 4.92611
68 3DR4 G4M 5.11509
69 4WXG 2BO 5.14019
70 2PO3 T4K 5.18868
71 6CZY PMP 5.24862
72 5Z21 OXM 5.30726
73 5LWY OLB 5.60748
74 1M32 PLP 5.7377
75 4HVK PMP 5.75916
76 5W19 9TD 5.80357
77 2C6Q NDP 5.98291
78 2C6Q IMP 5.98291
79 4R5Z SIN 5.99455
80 5WHU SIA 6.04027
81 2FNU PMP UD1 6.13333
82 2QE0 NAP 6.25
83 4Z0G 5GP 6.2954
84 6CBO DOW 6.37813
85 6C92 EQJ 6.64894
86 6C9B EGV 6.64894
87 6C8T EQJ 6.64894
88 1ELU PDA 6.66667
89 1ELU CSS 6.66667
90 3HQ9 OXL 6.66667
91 2IZ1 ATR 6.69643
92 4ZAH T5K 6.81818
93 2XRH NIO 7
94 1DFO PLG 7.19424
95 2HUI GLV 7.37913
96 4F8L AES 7.58621
97 3FRK TQP 8.48214
98 1L7N AF3 8.53081
99 4BNU 9KQ 8.55019
100 2YP6 C6W 8.64865
101 5K8B PDG 9.42928
102 4AZJ SEP PLP 9.72222
103 1FC4 AKB PLP 9.97506
104 2ORV 4TA 10.2564
105 1O69 X04 15.9898
106 2WK9 PLG 16.1954
107 2WK9 PLP 16.1954
108 5YKT PMP 16.2946
109 2CJH AKG 20.7589
110 4RJD TFP 22.7273
111 5DDW 5B6 22.7679
112 4ZSY RW2 24.7768
113 6CBN OZY 25.1142
114 1DJ9 KAM 29.6875
115 4ZM4 PLP 29.7539
116 4ZM4 P3B 29.7539
117 2YKX AKG 31.4732
118 4AOA IK2 32.5893
119 4UOX PLP 33.9286
120 4UOX PUT 33.9286
121 4UOX PLP PUT 33.9286
122 3FQ8 PMP 37.0023
123 3BS8 PMP 37.2768
124 1SFF IK2 38.7324
125 5G4J EXT 39.6861
126 4E3Q PMP 43.5268
127 1ZC9 PMP 43.8799
128 5WYF ILP 44.6429
129 4ADC PLP 44.8276
130 2OAT PFM 44.8747
131 5G09 6DF 47.0982
Pocket No.: 2; Query (leader) PDB : 4B98; Ligand: PXG; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4b98.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1QPG 3PG 1.20482
2 4ZUL UN1 2.45536
3 2YIP YIO 3.62319
4 1M3U KPL 4.16667
5 5AHM IMP 4.5
6 5M3Z PLP 4.77387
7 1J6W MET 5.14286
8 5LPG 71V 5.4878
9 6BVK EAV 10.1796
Pocket No.: 3; Query (leader) PDB : 4B98; Ligand: PXG; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 4b98.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4IXH IMP 3.87812
2 6EK3 OUL 4.52489
3 2J5V RGP 5.17711
4 1LVW TYD 6.77966
5 5TG5 JW8 7.34694
Pocket No.: 4; Query (leader) PDB : 4B98; Ligand: PXG; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 4b98.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3G3N TC8 1.57233
2 3ZJX BOG 3.11419
3 5KBE IPH 3.49345
4 5WHU SIA GAL GLC 6.04027
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