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Receptor
PDB id Resolution Class Description Source Keywords
1FC4 2 Å EC: 2.3.1.29 2-AMINO-3-KETOBUTYRATE COA LIGASE ESCHERICHIA COLI 2-AMINO-3-KETOBUTYRATE COA LIGASE PYRIDOXAL PHOSPHATE COENTRANSFERASE STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERISTRUCTURAL GENOMICS INITIATIVE BSGI
Ref.: THREE-DIMENSIONAL STRUCTURE OF 2-AMINO-3-KETOBUTYRA LIGASE FROM ESCHERICHIA COLI COMPLEXED WITH A PLP-S INTERMEDIATE: INFERRED REACTION MECHANISM. BIOCHEMISTRY V. 40 5151 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKB PLP A:1200;
B:1202;
Valid;
Valid;
none;
none;
submit data
348.248 n/a P(=O)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FC4 2 Å EC: 2.3.1.29 2-AMINO-3-KETOBUTYRATE COA LIGASE ESCHERICHIA COLI 2-AMINO-3-KETOBUTYRATE COA LIGASE PYRIDOXAL PHOSPHATE COENTRANSFERASE STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERISTRUCTURAL GENOMICS INITIATIVE BSGI
Ref.: THREE-DIMENSIONAL STRUCTURE OF 2-AMINO-3-KETOBUTYRA LIGASE FROM ESCHERICHIA COLI COMPLEXED WITH A PLP-S INTERMEDIATE: INFERRED REACTION MECHANISM. BIOCHEMISTRY V. 40 5151 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FC4 - AKB PLP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FC4 - AKB PLP n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FC4 - AKB PLP n/a n/a
2 3A2B - SER PLP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKB PLP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AKB PLP 1 1
2 PLP GLY 0.633803 0.931035
3 PLP AOA 0.512821 0.828125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FC4; Ligand: AKB PLP; Similar sites found with APoc: 155
This union binding pocket(no: 1) in the query (biounit: 1fc4.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8B PDG 0.997506
2 5VEQ PMP 1.24688
3 1O69 X04 1.26904
4 1ELU PDA 1.49626
5 2X5F PLP 1.49626
6 1ELU CSS 1.49626
7 2WPB ZZI 1.64474
8 2HOX P1T 1.74564
9 1ZC9 PMP 1.74564
10 5M3Z PLP 1.75879
11 5M3Z PY6 1.75879
12 5M3Z NLE 1.75879
13 1DKU AP2 1.89274
14 4AZJ SEP PLP 1.94444
15 2R5C C6P 1.99501
16 2R5E QLP 1.99501
17 1IGW PYR 1.99501
18 4K2M O1G 1.99501
19 1Z6K OAA 2.04778
20 1XT8 CYS 2.05479
21 2YJP CYS 2.06186
22 1PMO PLR 2.24439
23 1GPM CIT 2.24439
24 4ICS TRP GLY 2.24439
25 3RDE OYP 2.24439
26 2OGA PGU 2.25564
27 2FYF PLP 2.26131
28 6CZY PMP 2.48619
29 1JS3 PLP 142 2.49377
30 1XI9 PLP 2.49377
31 2ZYJ PGU 2.51889
32 3DR4 G4M 2.55754
33 5U23 TQP 2.6178
34 6ACS CIT 2.71318
35 3PDB PMP 2.74314
36 3PD6 PMP 2.74314
37 4E1O PLP PVH 2.74314
38 5KGS 6SR 2.74314
39 4DYG MES 2.86885
40 1GZ4 FUM 2.99252
41 5DDW 5B6 2.99252
42 4C1K PEP 3.05344
43 4HVK PMP 3.14136
44 2HVW DDN 3.26087
45 4BA5 PXG 3.26797
46 5F7J ADE 3.4375
47 5IWQ PLP 3.49127
48 6ECG PM9 3.49127
49 2TPL HPP 3.49127
50 5W19 9TD 3.49127
51 5K6N XYP 3.49127
52 3BWN PMP 3.58056
53 3BWN PMP PHE 3.58056
54 1U08 PLP 3.62694
55 2X5D PLP 3.74065
56 5W70 9YM 3.74065
57 4WCX MET 3.74065
58 3HKA FIX 3.74065
59 1OXO IK2 3.74065
60 4RKC PMP 3.76884
61 3JQ9 AX1 3.81944
62 5JCJ 6JM 3.81944
63 4CM9 YGL 3.81944
64 1IYB 5GP 3.84615
65 6DND PLP 3.99003
66 3FRK TQP 4.02145
67 2Z9V PXM 4.08163
68 1B9I PXG 4.12371
69 1GCK ASP PLP 4.15584
70 1UU1 PMP HSA 4.1791
71 3EI9 PL6 4.2394
72 1CL2 PPG 4.3038
73 1M32 PLP 4.37158
74 6CBN OZY 4.56621
75 1E5F PLP 4.73815
76 4ZM4 PLP 4.73815
77 4ZM4 P3B 4.73815
78 6C92 EQJ 4.78723
79 6C9B EGV 4.78723
80 6C8T EQJ 4.78723
81 1M7Y PPG 4.98753
82 6C4A PYR 4.98753
83 1VJO PLP 5.08906
84 4M2K PLP 5.23691
85 2FNU PMP UD1 5.33333
86 5O4F 8VE 5.42636
87 4WQQ MAN 5.67376
88 5GVL GI8 5.73566
89 5GVL PLG 5.73566
90 1WYV PLP AOA 5.73566
91 3B8X G4M 5.89744
92 4ZSY RW2 5.98504
93 1GEX PLP HSA 6.17978
94 3VP6 HLD 6.23441
95 4JE5 PMP 6.48379
96 6C3C EJ1 6.48379
97 4JE5 PLP 6.48379
98 4AOA IK2 6.98254
99 4E3Q PMP 7.4813
100 2R2N PMP 7.73067
101 4UHO PLP 7.73067
102 2R2N KYN 7.73067
103 4ADC PLP 7.73067
104 5E9G GLV 7.98005
105 4ZSI GLP 8.18713
106 4ZSI 4R1 8.18713
107 5WYF ILP 8.22943
108 4LNL PLG 8.40841
109 4LNL 2BO 8.40841
110 4LNL 2BK 8.40841
111 4IO2 GLU 8.46774
112 4FL0 PLP 8.4788
113 6CBO DOW 8.88383
114 6EWR PMP 8.97756
115 1C7O PPG 9.02256
116 3CQ5 PMP 9.21409
117 5W71 9YM 9.47631
118 5W71 PLP 9.47631
119 2PO3 T4K 9.47631
120 5YKT PMP 9.72569
121 4B98 PXG 9.97506
122 4IY7 KOU 10.0756
123 4IY7 0JO 10.0756
124 4IYO 0JO 10.0756
125 1LW4 PLP 10.6628
126 1LW4 TLP 10.6628
127 3ZRR PXG 10.6771
128 3A8U PLP 10.7232
129 4WXG 2BO 11.6822
130 4R5Z PMP 11.7166
131 4R5Z SIN 11.7166
132 2IHU TP9 11.7207
133 1WRA PC 12.013
134 3ITJ FAD 12.1302
135 1MDZ PLP 13.2316
136 1MDZ DCS 13.2316
137 1MLY ACZ PLP 13.986
138 6CD1 PLS 14.7132
139 6CD1 PLG 14.7132
140 3WGC PLG 14.956
141 4ZAH T5K 15.9601
142 3NUB UD0 17.2702
143 1LC8 33P 17.7057
144 1DFO PLG 17.9856
145 1GDE GLU PLP 22.365
146 5X30 7XF 23.3668
147 5X30 4LM 23.3668
148 5X2Z 3LM 23.3668
149 4UOX PLP 23.9401
150 4UOX PUT 23.9401
151 2ZC0 PMP 26.1845
152 2WK9 PLG 40.617
153 2WK9 PLP 40.617
154 5TXR PLP 47.3815
155 2XBN PMP 47.3815
156 1DJ9 KAM 50
Pocket No.: 2; Query (leader) PDB : 1FC4; Ligand: AKB PLP; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 1fc4.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1CZA G6P 1.49626
2 1LCF OXL 1.49626
3 1RYO OXL 1.83486
4 1JT1 MCO 2.6616
5 1W6P NDG GAL 2.98507
6 5JU6 BGC 2.99252
7 6FYQ PLP 3.74065
8 1AJS PLA 3.99003
9 1SFF IK2 3.99003
10 1G8S MET 4.34783
11 5G4J EXT 4.48878
12 1TOI HCI 4.79798
13 1WB4 SXX 5.38721
14 2O1O RIS 5.97826
15 4DO1 ANN 6.23441
16 3BS8 PMP 9.22693
17 1H6H PIB 9.79021
18 2OAT PFM 10.2244
19 4IF4 BEF 10.5769
20 5G09 6DF 11.2219
21 5H5O PCG 13.1783
22 3FQ8 PMP 22.9426
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