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Receptor
PDB id Resolution Class Description Source Keywords
3B12 1.2 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE D104 MUT BURKHOLDERIA SP. FA1 IN COMPLEX WITH FLUOROACETATE BURKHOLDERIA SP. DEHALOGEASE FLUOROACETATE HYDROLASE
Ref.: SUBSTRATE SPECIFICITY OF FLUOROACETATE DEHALOGENASE INSIGHT FROM CRYSTALLOGRAPHIC ANALYSIS, FLUORESCENC SPECTROSCOPY, AND THEORETICAL COMPUTATIONS CHEMISTRY V. 18 8392 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAH A:501;
B:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
78.042 C2 H3 F O2 C(C(=...
MG A:503;
B:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B12 1.2 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE D104 MUT BURKHOLDERIA SP. FA1 IN COMPLEX WITH FLUOROACETATE BURKHOLDERIA SP. DEHALOGEASE FLUOROACETATE HYDROLASE
Ref.: SUBSTRATE SPECIFICITY OF FLUOROACETATE DEHALOGENASE INSIGHT FROM CRYSTALLOGRAPHIC ANALYSIS, FLUORESCENC SPECTROSCOPY, AND THEORETICAL COMPUTATIONS CHEMISTRY V. 18 8392 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B12 - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B12 - FAH C2 H3 F O2 C(C(=O)O)F
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 3B12 - FAH C2 H3 F O2 C(C(=O)O)F
2 4B9E - FAH C2 H3 F O2 C(C(=O)O)F
3 5K3E - GOA C2 H4 O3 C(C(=O)O)O
4 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
5 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
6 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
7 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
8 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
9 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
10 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
11 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FAH 1 1
2 BXA 0.571429 0.846154
3 MCR 0.466667 0.625
4 PPI 0.466667 0.642857
5 R3W 0.466667 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B12; Ligand: FAH; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 3b12.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3KRL KRL 1.64474
2 2WKW W22 1.64474
3 5BRE 4UZ 1.97368
4 3WYJ H78 1.97628
5 4RQL SNE 2.30263
6 4HXY NDP 2.30263
7 1LW4 TLP 2.30263
8 4NBU CAA 2.4
9 5XPL 8C9 2.58303
10 1W1G 4PT 2.64901
11 3B1M KRC 2.82686
12 5CXX FER 2.90909
13 3UYK 0CX 2.96053
14 4IAE 1DX 3.1746
15 5UY8 AMZ 3.28947
16 2P9H IPT 3.34572
17 1SZD APR 3.367
18 1UKQ GLC ACI G6D GLC 3.94737
19 5M8T 0TR 3.94737
20 6ES9 FAD 4.27632
21 3HAZ NAD 4.27632
22 5ANU 58T 4.43038
23 3HB5 E2B 4.60526
24 4XO8 KGM 5.06329
25 3RC3 ANP 5.26316
26 2CNT COA 5.26316
27 3AI7 TPP 5.26316
28 4QC6 30N 5.58659
29 5YS9 FAD 5.59211
30 4J1Q NDP 5.92105
31 5H5O PCG 6.20155
32 3PFD FDA 6.25
33 4B4D FAD 6.48855
34 4NG2 OHN 7.07965
35 2C29 DQH 7.23684
36 2C29 NAP 7.23684
37 2Z3U CRR 7.23684
38 5N5S NAP 7.56579
39 3T34 GDP 8.88158
40 5KBZ 3B2 11.5132
41 2DHC DCE 14.4737
42 2ZJF BSU 16.4474
43 5NG7 SER 33.4448
44 4X6X S74 42.7632
45 5HK9 64O 43.5216
Pocket No.: 2; Query (leader) PDB : 3B12; Ligand: FAH; Similar sites found with APoc: 91
This union binding pocket(no: 2) in the query (biounit: 3b12.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2YCH ATP 1.31579
2 3KDU NKS 1.80505
3 4EIL NDP 1.97368
4 4INQ PIF 1.97368
5 4Q9M 2ZW 2.03252
6 4Q9M FPP 2.03252
7 1HG4 LPP 2.15054
8 3TDV GDP 2.30263
9 2UW1 GVM 2.30263
10 5LLT DND 2.34742
11 4TUZ 36J 2.35294
12 2FTB OLA 2.4
13 1LAF ARG 2.52101
14 5L9O GOP 2.61194
15 6F97 FAD 2.63158
16 4HSJ 6PC 2.87356
17 5UI2 EQ3 2.96053
18 2GZ3 NAP 2.96053
19 2VTD LKM 2.96053
20 3GDN FAD 2.96053
21 3KJS NAP 2.96053
22 5G3N X28 3.14961
23 4OOE FOM 3.21782
24 4OOE NDP 3.21782
25 6B3V 7DQ 3.28947
26 2C9O ADP 3.28947
27 3OTI C0T 3.28947
28 4TR9 ASP TRP ASN 3.28947
29 4B7P 9UN 3.47826
30 2YI0 YI0 3.49345
31 2ZKJ ADP 3.61842
32 2QXL ATP 3.61842
33 4NE2 ADP 3.61842
34 4NE2 SH2 3.61842
35 1R6N 434 3.79147
36 4TSK NDP 3.94737
37 6F6E PLM 3.94737
38 4CRL C1I 4.21053
39 4BR5 ANP 4.27632
40 4BIX ADP 4.36242
41 4XQC 13D 4.60526
42 4XQC NAD 4.60526
43 1XKD NAP 4.93421
44 5IDM ANP 5.02793
45 2GBB CIT 5.12821
46 4FJU NAI 5.26316
47 1SQ5 ADP 5.26316
48 5OSW DIU 5.26316
49 1EE0 CAA 5.26316
50 2V1O COA 5.29801
51 4ELG 52J 5.42169
52 2Q89 6CS 5.44747
53 5UC4 83S 5.45455
54 5W3K NDP 5.59211
55 5W3K 9TY 5.59211
56 1Z2I NAD 5.59211
57 5L7G 6QE 5.59211
58 2C3Q GTX 5.66802
59 5JE0 SAH 5.66802
60 5JE0 AZ8 5.66802
61 4N6W FLC 5.70175
62 2GJ3 FAD 5.83333
63 5MZI FAD 5.92105
64 5MZI FYK 5.92105
65 5HGR 45D 6.25
66 2AEL SAZ 6.25
67 2FAH MLA 6.25
68 1FM9 9CR 6.30252
69 6A5Y 9CR 6.30252
70 4POJ 2VP 6.49351
71 5T67 SAH 6.57895
72 5T67 JHZ 6.57895
73 3H0A 9RA 6.57895
74 4MLN ODV 6.63265
75 1KOR SIN 6.90789
76 1KOR ANP 6.90789
77 1KOR ARG 6.90789
78 2ZYI STE 7.56579
79 4KP7 1UQ 8.22368
80 4KP7 NAP 8.22368
81 3WQQ IB3 8.22368
82 3WQQ NDP 8.22368
83 5J6A P46 8.55263
84 4HBM 0Y7 9.16667
85 4GCZ ADP 9.21053
86 4YCA NDP 9.52381
87 1FQK GDP 10.2041
88 4WOP CTP 10.2222
89 1Y3A GDP 10.5263
90 2WDQ CBE 13.9535
91 2Z6C FMN 19.3798
Pocket No.: 3; Query (leader) PDB : 3B12; Ligand: FAH; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 3b12.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4YZN 4K5 2.78746
2 5Y9D FAD 3.28947
3 3MKN DNB 4.27632
4 1UMD TDP COI 7.56579
5 3G0I VPR 13.1579
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