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Receptor
PDB id Resolution Class Description Source Keywords
4IJ6 1.8 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF A NOVEL-TYPE PHOSPHOSERINE PHOSPHATASE (H9A) FROM HYDROGENOBACTER THERMOPHILUS TK-6 IN COMPL -PHOSPHOSERINE HYDROGENOBACTER THERMOPHILUS PHOSPHATASE HYDROLASE
Ref.: STRUCTURAL UNITS IMPORTANT FOR ACTIVITY OF A NOVEL-PHOSPHOSERINE PHOSPHATASE FROM HYDROGENOBACTER THER TK-6 REVEALED BY CRYSTAL STRUCTURE ANALYSIS J.BIOL.CHEM. V. 288 11448 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SEP B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
185.072 C3 H8 N O6 P C([C@...
EDO B:306;
B:304;
A:304;
B:303;
B:305;
A:303;
B:307;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IJ6 1.8 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF A NOVEL-TYPE PHOSPHOSERINE PHOSPHATASE (H9A) FROM HYDROGENOBACTER THERMOPHILUS TK-6 IN COMPL -PHOSPHOSERINE HYDROGENOBACTER THERMOPHILUS PHOSPHATASE HYDROLASE
Ref.: STRUCTURAL UNITS IMPORTANT FOR ACTIVITY OF A NOVEL-PHOSPHOSERINE PHOSPHATASE FROM HYDROGENOBACTER THER TK-6 REVEALED BY CRYSTAL STRUCTURE ANALYSIS J.BIOL.CHEM. V. 288 11448 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IJ6 - SEP C3 H8 N O6 P C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IJ6 - SEP C3 H8 N O6 P C([C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IJ6 - SEP C3 H8 N O6 P C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SEP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP 1 1
2 3PG 0.515152 0.74359
3 4TP 0.513514 0.833333
4 GSE 0.512195 0.833333
5 DG2 0.459459 0.675
6 DEZ 0.459459 0.707317
7 DER 0.459459 0.707317
8 RGP 0.45 0.871795
9 R10 0.425 0.707317
10 PA5 0.425 0.707317
11 PGA 0.40625 0.710526
12 OSE 0.405405 0.733333
13 LG6 0.404762 0.707317
14 6PG 0.404762 0.707317
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IJ6; Ligand: SEP; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 4ij6.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5KAX RHQ None
2 2BOI MFU None
3 6APV 3L4 1.4218
4 4WHZ 3NL 1.89573
5 2WET TRP 1.89573
6 5TA6 79D 1.89573
7 5EYK 5U5 1.89573
8 3LXK MI1 2.36967
9 6AMI TRP 2.36967
10 5WO4 B7V 2.36967
11 4OKZ 3E9 2.36967
12 3GGF GVD 2.8436
13 3AXB PRO 2.8436
14 3AXB FAD 2.8436
15 2ZXI FAD 2.8436
16 1NT4 G1P 2.8436
17 4IQY AR6 2.8436
18 1Z3C SA8 2.8436
19 5TWJ SAM 3.08642
20 3M6P BB2 3.10881
21 3EEL 53T 3.31754
22 4E3Q PMP 3.31754
23 4ONA UW1 3.31754
24 3K4Q IHS 3.31754
25 3H4L ANP 3.31754
26 4FDU IHS 3.31754
27 3AJM 4IP 3.31754
28 1QZR ANP 3.31754
29 5IH9 6BF 3.58209
30 1GPE FAD 3.79147
31 4TMZ GSP 3.79147
32 4PIV NDP 3.79147
33 2IVF MD1 3.79147
34 1ZPD DPX 3.79147
35 1RYI GOA 4.2654
36 1RYI FAD 4.2654
37 2AK3 AMP 4.2654
38 3D3W NAP 4.2654
39 6HKE MLT 4.40252
40 6HKE LMR 4.40252
41 1BW9 NAD 4.73934
42 2JAJ D20 4.73934
43 1BXG NAD 4.73934
44 1TMO 2MD 4.73934
45 4I5I NAD 4.73934
46 3KPB SAM 4.91803
47 5CDH TLA 5.21327
48 4YSX FAD 5.21327
49 2WPB ZZI 5.21327
50 3Q9T FAY 5.6872
51 1SVM ATP 5.6872
52 5YGF ASP GLN GLY ARG GLY ARG ARG ARG PRO 5.6872
53 1JG3 ADN 5.6872
54 3AKK ADP 6.16114
55 2Q7D ANP 6.16114
56 4K81 GTP 6.16114
57 1G27 BB1 6.54762
58 4ARU TLA 6.63507
59 3AHQ FAD 6.63507
60 1N07 FMN 6.74847
61 1N07 ADP 6.74847
62 5LJ0 6XX 6.92308
63 5DDW 5B6 7.109
64 3KO8 NAD 7.109
65 2C6Q NDP 7.58294
66 3G5K BB2 8.19672
67 4AZW SAM 8.53081
68 2WSB NAD 8.53081
69 1IY8 NAD 8.53081
70 4ADC PLP 9.00474
71 3PNL ADP 9.00474
72 2F5X ASP 9.29487
73 1S17 GNR 9.44444
74 3F5O UOC COA 9.45946
75 5KF6 FAD 9.47867
76 5KF6 TFB 9.47867
77 3R5J ACE ALA ASP VAL ALA ASA 9.82143
78 5G4J EXT 9.95261
79 1N62 FAD 9.95261
80 4LH7 1X8 9.95261
81 5ITZ GTP 10.2362
82 2DKN NAI 10.4265
83 3M31 FAD 10.4265
84 3RFV NAI 10.4265
85 3RFV 15L 10.4265
86 2X8S AHR AHR AHR 10.9005
87 2PZI AXX 10.9005
88 1WN3 HXC 11.0294
89 1LQA NDP 11.3744
90 1V8B NAD 11.3744
91 4WB7 ATP 11.3744
92 2ZUX RAM 12.3223
93 4MO2 FDA 12.3223
94 4WZ8 3W7 13.2701
95 2X24 X24 13.2701
96 5EYP GTP 15.3846
97 5EYP GDP 15.3846
98 3O61 GDD 16.2304
99 1ZXM ANP 16.5877
100 2HHJ DG2 17.5355
101 2HHJ 3PG 17.5355
102 4JOB TLA 18.4834
103 5XHA FRU FRU 20.8531
104 4ZM4 PLP 24.1706
105 3OI7 OI7 25.5924
106 3LL4 2FP 26.0664
107 3GP3 SEP 29.8578
108 3FDZ DG2 29.8578
109 3FDZ 3PG 29.8578
110 5AK0 F6P 39.3365
111 2BIF F6P 41.2322
112 1TIP F6P 42.4084
113 5HR5 F6P 44.5498
114 1BQ4 BHC 46.4455
Pocket No.: 2; Query (leader) PDB : 4IJ6; Ligand: SEP; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 4ij6.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2AQX ATP 1.89573
2 4NJH SAM 1.89573
3 4NJH 2K8 1.89573
4 3KA2 2NC 1.97044
5 3GDH SAH 2.36967
6 6AM8 PLT 2.36967
7 5OC1 FAD 2.8436
8 2O07 MTA 2.8436
9 2O07 SPD 2.8436
10 2BIW 3ON 3.31754
11 3QKT ANP 3.31754
12 3FRH SAH 3.31754
13 4ELG 52J 4.21687
14 6CUZ FEV 4.2654
15 2HS3 FGR 4.2654
16 1C1X NAD 4.73934
17 5CEO 50D 5.6872
18 3DLG GWE 5.89286
19 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 6.31579
20 3ZG6 APR 7.58294
21 5G09 6DF 7.58294
22 2VDV SAM 8.13008
23 3KMT SAH 8.40336
24 2BLN FON 9.47867
25 2BLN U5P 9.47867
26 3RYC GTP 9.79021
27 5EZ7 FAD 10.4265
28 1F74 NAY 11.8483
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