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Receptor
PDB id Resolution Class Description Source Keywords
3FSJ 1.37 Å EC: 4.1.1.7 CRYSTAL STRUCTURE OF BENZOYLFORMATE DECARBOXYLASE IN COMPLEX WITH THE INHIBITOR MBP PSEUDOMONAS PUTIDA THIAMIN ADDUCT AROMATIC HYDROCARBONS CATABOLISM CALCIUM DECARBOXYLASE LYASE MAGNESIUM MANDELATE PATHWAY METAL BINDING THIAMINE PYROPHOSPHATE METAL-BINDING
Ref.: SNAPSHOT OF A REACTION INTERMEDIATE: ANALYSIS OF BENZOYLFORMATE DECARBOXYLASE IN COMPLEX WITH A BENZOYLPHOSPHONATE INHIBITOR. BIOCHEMISTRY V. 48 3247 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA X:600;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
D7K X:601;
Valid;
none;
Kd = 5.49 mM
625.443 C20 H28 N4 O11 P3 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FSJ 1.37 Å EC: 4.1.1.7 CRYSTAL STRUCTURE OF BENZOYLFORMATE DECARBOXYLASE IN COMPLEX WITH THE INHIBITOR MBP PSEUDOMONAS PUTIDA THIAMIN ADDUCT AROMATIC HYDROCARBONS CATABOLISM CALCIUM DECARBOXYLASE LYASE MAGNESIUM MANDELATE PATHWAY METAL BINDING THIAMINE PYROPHOSPHATE METAL-BINDING
Ref.: SNAPSHOT OF A REACTION INTERMEDIATE: ANALYSIS OF BENZOYLFORMATE DECARBOXYLASE IN COMPLEX WITH A BENZOYLPHOSPHONATE INHIBITOR. BIOCHEMISTRY V. 48 3247 2009
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
2 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
4 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
6 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
12 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
13 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
14 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
15 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
17 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
18 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
2 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
4 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
6 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
12 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
13 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
14 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
15 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
17 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
18 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
2 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
4 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
6 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
12 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
13 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
14 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
15 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
17 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
18 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D7K; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 D7K 1 1
2 TDK 0.7 0.987013
3 AUJ 0.67 0.961538
4 TDL 0.640777 0.9375
5 T5X 0.59292 0.9375
6 T6F 0.59292 0.9375
7 THW 0.592593 0.948052
8 THY 0.570093 0.911392
9 HTL 0.567308 0.923077
10 THV 0.566038 0.923077
11 O2T 0.559633 0.949367
12 TDW 0.552381 0.935065
13 WWF 0.546296 0.9
14 TOG 0.526786 0.888889
15 TD6 0.517544 0.888889
16 TD8 0.508621 0.888889
17 TD9 0.508621 0.888889
18 8PA 0.495935 0.935897
19 5SR 0.490909 0.886076
20 TPP 0.490566 0.909091
21 PYI 0.462963 0.831169
22 V4E 0.459459 0.909091
23 TPW 0.435185 0.818182
24 1U0 0.422414 0.835443
25 R1T 0.421053 0.831169
26 S1T 0.421053 0.831169
27 TDP 0.415929 0.896104
28 TPU 0.4 0.792683
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FSJ; Ligand: D7K; Similar sites found with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1WAP TRP None
2 4KXV TDP DX5 1.13636
3 4M00 SUC 1.13636
4 6CZY PMP 1.38122
5 1YQT ADP 1.51515
6 1RRC ADP 1.66113
7 1ITZ TPP 1.89394
8 6HKE LMR 2.20126
9 1OLS TDP 2.25
10 3LRE ADP 2.25352
11 4WBD CIT 2.27273
12 2PZE ATP 2.62009
13 5OCQ CIT 2.80702
14 4G86 BNT 3.16901
15 2XCU C5P 3.20856
16 5ZXD ATP 3.2197
17 5GQI CTP 3.23887
18 4NTO 1PW 3.38164
19 5MB4 NAG 3.49127
20 2O66 FLC 3.7037
21 5ZI9 FLC 3.84615
22 6ACS CIT 3.87597
23 5HV7 RBL 3.89908
24 2OG2 MLI 3.89972
25 1WOG 16D 3.93443
26 2W58 ADP 3.9604
27 3AHC TPP 3.97727
28 2UXR ICT 3.9801
29 5W6Y TRP 4.11392
30 3AI7 TPP 4.16667
31 3A4M ADP 4.23077
32 1KSK URA 4.2735
33 3B9Q MLI 4.63576
34 2AWN ADP 4.72441
35 5URY PAM 4.79452
36 4PPF FLC 4.85714
37 5JVB 2PO 5
38 1TL2 NDG 5.08475
39 2VVG ADP 5.14286
40 2D2F ADP 5.2
41 1YXM ADE 5.28053
42 4AML GYU 5.84795
43 2UVO NDG 5.84795
44 1GVF PGH 5.94406
45 3HWW AKG 6.25
46 6C0B MLI 6.41026
47 4DDY DN6 6.46388
48 5A04 BGC 6.78466
49 3W9F I3P 6.92308
50 2C42 TPP 7.38636
51 2C42 PYR 7.38636
52 2HIM ASN 7.5419
53 5ESO ISC 7.57576
54 5ESO TDP 7.57576
55 1SC3 MLI 7.86517
56 4Z7X 3CX 7.98319
57 2OUA AES 8.51064
58 5EXE 5SR 8.57143
59 1H74 ILE 8.78378
60 2FJK 13P 8.85246
61 5L2R LMR 8.90152
62 2V2G BEZ 9.01288
63 5NM7 GLY 9.77444
64 2O1S TDP 12.3106
65 1QS0 TDP 13.2678
66 3DVA TPW 14.9051
67 2FWP CIT 15.3005
68 3EXH TPP 16.2304
69 1W85 TDP 16.3265
70 1UMD TDP COI 16.6213
71 4H4D 10E 16.7183
72 2OZL TPP 16.9863
73 5B47 TPP 19.0789
74 5B47 PYR 19.0789
75 5B48 TDN 19.3443
76 3KIF GDL 27.3585
77 4D5G TPP 31.8182
78 4D5G FAD 31.8182
79 1QPB TPP 35.4167
80 1QPB PYM 35.4167
81 2X7J TPP 36.9318
82 2Q28 TPP 37.1212
83 2VK4 TPP 37.6894
84 3EYA TDP 37.6894
85 1ZPD DPX 38.3803
86 2IHT TPP 38.8258
87 1UPA TPP 38.8258
88 1YBH P22 39.2045
89 2IHU TP9 39.5833
90 2UZ1 TPP 40.5303
91 3IAE D7K 40.5303
92 2NXW TPP 40.5303
93 1OZH HE3 40.9091
94 2VBF TPP 41.2879
95 1V5F FAD 42.2348
96 1V5F TPP 42.2348
97 4KGD FAD 42.4242
98 4KGD TDP 42.4242
99 4RJK TPP 42.6136
100 4RJK TDL 42.6136
101 2C31 ADP 43.5606
102 2C31 TZD 43.5606
103 6DEN TP9 44.3182
104 6DEN G8A 44.3182
105 6DEN FAD 44.3182
106 1T9D P22 46.0227
107 5WKC TP9 46.0227
108 5WKC AUJ 46.0227
109 1T9D 1MM 46.0227
110 1T9D FAD 46.0227
111 1T9D P25 46.0227
112 1T9D PYD 46.0227
Pocket No.: 2; Query (leader) PDB : 3FSJ; Ligand: D7K; 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: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FSJ; Ligand: D7K; 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: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FSJ; Ligand: D7K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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