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Receptor
PDB id Resolution Class Description Source Keywords
4XFM 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A DOMAIN OF UNKNOWN FUNCTION (DUF1537) PECTOBACTERIUM ATROSEPTICUM (ECA3761), TARGET EFI-511609, WD -THREONATE, DOMAIN SWAPPED DIMER PECTOBACTERIUM ATROSEPTICUM ENZYME FUNCTION INITIATIVE EFI STRUCTURAL GENOMICS UNKNOWFUNCTION
Ref.: ASSIGNMENT OF FUNCTION TO A DOMAIN OF UNKNOWN FUNCT DUF1537 IS A NEW KINASE FAMILY IN CATABOLIC PATHWAY ACID SUGARS. PROC.NATL.ACAD.SCI.USA V. 113 E4161 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THE A:501;
Valid;
none;
submit data
135.095 C4 H7 O5 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XFM 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A DOMAIN OF UNKNOWN FUNCTION (DUF1537) PECTOBACTERIUM ATROSEPTICUM (ECA3761), TARGET EFI-511609, WD -THREONATE, DOMAIN SWAPPED DIMER PECTOBACTERIUM ATROSEPTICUM ENZYME FUNCTION INITIATIVE EFI STRUCTURAL GENOMICS UNKNOWFUNCTION
Ref.: ASSIGNMENT OF FUNCTION TO A DOMAIN OF UNKNOWN FUNCT DUF1537 IS A NEW KINASE FAMILY IN CATABOLIC PATHWAY ACID SUGARS. PROC.NATL.ACAD.SCI.USA V. 113 E4161 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4XFM - THE C4 H7 O5 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 1205 families.
1 4XFM - THE C4 H7 O5 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 1039 families.
1 4XFM - THE C4 H7 O5 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 THE 1 1
2 DXG 0.482759 0.791667
3 RBL 0.481481 0.8
4 QDK 0.481481 0.8
5 XUL 0.481481 0.8
6 GLR 0.466667 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XFM; Ligand: THE; Similar sites found with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 4xfm.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4DYG MES 1.22951
2 1RM0 NAI 1.2931
3 5EIN NAP 1.45349
4 2XIQ MLC 1.50862
5 1Q19 APC 1.50862
6 1F20 NAP 1.6092
7 5H62 UDP 1.72414
8 5MZI FYK 1.73536
9 5MZI FAD 1.73536
10 5J5Z FAD 1.93966
11 2F5Z FAD 1.93966
12 5KOK SAH 2.01511
13 4PLT OXM 2.1148
14 4PLT NAI 2.1148
15 2X24 X24 2.15517
16 1ZVW PRP 2.38095
17 2IU8 PLM 2.40642
18 5WS9 AMP 2.52632
19 3C3N FMN 2.5641
20 3LAD FAD 2.58621
21 5NN0 92H 2.58621
22 2OQ5 BEN 2.58621
23 3VZ3 SSN 2.62582
24 3VZ3 NAP 2.62582
25 2HJR APR 2.7439
26 2Y7P SAL 2.75229
27 1PI5 SM2 2.7933
28 3QDV A2G 2.7972
29 2QE0 NAP 2.80172
30 4ZLU ADP 2.90828
31 4ZLU 4PW 2.90828
32 2PEL LBT 2.9661
33 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 3.13901
34 1A0J BEN 3.13901
35 5G5G FAD 3.14465
36 4J75 TYM 3.17848
37 4ZRN NAD 3.20513
38 1PN4 HDC 3.21429
39 4URF 1PS 3.22581
40 5AOG IAC 3.23276
41 4NFE BEN 3.37553
42 1GTE FMN 3.44828
43 1GTE IUR 3.44828
44 5TP0 BRN 3.44828
45 5VN0 FAD 3.4749
46 2A2X NA9 3.4749
47 1R18 SAH 3.52423
48 1PQ7 ARG 3.57143
49 1CZA G6P 3.66379
50 2Y5D NAP 3.66379
51 1EBG PAH 3.66972
52 2BME GNP 3.76344
53 4I3V NAD 3.87931
54 2WME NAP 3.87931
55 5XFV FMN 3.89222
56 4U60 SIA GAL BGC NGA GAL 3.92857
57 3KFL ME8 4.09483
58 3EFV NAD 4.11255
59 5E2N V14 4.18251
60 1L7N AF3 4.2654
61 5AVF TAU 4.28016
62 2WPF WPF 4.31034
63 2WPF FAD 4.31034
64 1UWK NAD 4.31034
65 1UWK URO 4.31034
66 4K49 HFQ 4.41176
67 1OVD ORO 4.50161
68 1OVD FMN 4.50161
69 1WRA PC 4.54545
70 3ABI NAD 4.74138
71 2C7G FAD 4.82456
72 4DPL NAP 5.01393
73 4C4P GNP 5.20231
74 2BES RES 5.23256
75 2HV8 GTP 5.23256
76 1LVL FAD 5.24017
77 1R6D NAD 5.34125
78 6BSW CE6 5.38793
79 6BSW UDP 5.38793
80 4UTG ANP 5.38793
81 1GJC 130 5.5336
82 1V59 FAD 5.60345
83 5ANU 58T 5.6962
84 2ZXI FAD 5.80848
85 4O97 NTX 5.80913
86 2ANY BAM 5.80913
87 3IWJ NAD 5.96421
88 3BIY 01K 6.05263
89 4R84 CSF 6.16302
90 4TQ3 GPP 6.27063
91 2OFD NGA 6.33803
92 4HCX NDP 6.35697
93 5GM5 CBI 6.36364
94 3N5O GSH 6.38298
95 1UTJ ABN 6.61157
96 4KVX ACO 7.05128
97 2GZ3 NAP 7.10383
98 4RPO T6C 7.17489
99 1LDN NAD 7.27848
100 6FE1 V14 7.7821
101 5NA1 FAD 7.84314
102 2PZM NAD 7.87879
103 2PZM UDP 7.87879
104 1XUJ BOZ 8.07175
105 2ZA5 2FF 8.16327
106 5N5S NAP 8.18966
107 2H9E DTY ILE ARG LEU LPD 8.33333
108 2CUL FAD 8.62069
109 6HSP CO8 8.83621
110 1RM6 FAD 9.05172
111 5ODQ FAD 9.28571
112 1O5E 132 9.64912
113 5U8U FAD 10.1293
114 1O94 AMP 10.6061
115 1RIW OSC 11.1111
116 1I1N SAH 11.5044
117 2BDG PBZ 12.1076
118 5Y6Q FAD 13.5802
119 4J56 FAD 14.9123
120 4P53 NAI 15
121 3RNM FAD 29.3103
Pocket No.: 2; Query (leader) PDB : 4XFM; Ligand: THE; 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: 4xfm.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4XFM; Ligand: THE; 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: 4xfm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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