Receptor
PDB id Resolution Class Description Source Keywords
3M0J 1.55 Å EC: 3.7.1.1 STRUCTURE OF OXALOACETATE ACETYLHYDROLASE IN COMPLEX WITH TH INHIBITOR 3,3-DIFLUOROOXALACETATE CRYPHONECTRIA PARASITICA (ALPHA/BETA)8 BARREL HYDROLASE
Ref.: STRUCTURE OF OXALACETATE ACETYLHYDROLASE, A VIRULEN OF THE CHESTNUT BLIGHT FUNGUS. J.BIOL.CHEM. V. 285 26685 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:503;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
MN A:502;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
OAF A:501;
Valid;
none;
submit data
186.068 C4 H4 F2 O6 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3M0J 1.55 Å EC: 3.7.1.1 STRUCTURE OF OXALOACETATE ACETYLHYDROLASE IN COMPLEX WITH TH INHIBITOR 3,3-DIFLUOROOXALACETATE CRYPHONECTRIA PARASITICA (ALPHA/BETA)8 BARREL HYDROLASE
Ref.: STRUCTURE OF OXALACETATE ACETYLHYDROLASE, A VIRULEN OF THE CHESTNUT BLIGHT FUNGUS. J.BIOL.CHEM. V. 285 26685 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3M0K - OXL C2 O4 C(=O)(C(=O....
2 3M0J - OAF C4 H4 F2 O6 C(=O)(C(C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3M0K - OXL C2 O4 C(=O)(C(=O....
2 3M0J - OAF C4 H4 F2 O6 C(=O)(C(C(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3M0K - OXL C2 O4 C(=O)(C(=O....
2 3M0J - OAF C4 H4 F2 O6 C(=O)(C(C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OAF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OAF 1 1
2 BFM 0.454545 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: OAF; Similar ligands found: 130
No: Ligand Similarity coefficient
1 TLA 0.9531
2 TAR 0.9366
3 2AS 0.9322
4 PAF 0.9302
5 SRT 0.9276
6 AHB 0.9257
7 DMV 0.9203
8 GLU 0.9185
9 AKG 0.9139
10 FA1 0.9135
11 SKG 0.9115
12 FLC 0.9108
13 I2M 0.9103
14 KPL 0.9092
15 RNS 0.9074
16 PBE 0.9048
17 CIT 0.9040
18 LFR 0.9040
19 OAA 0.9032
20 RNT 0.9020
21 4PW 0.9020
22 FOC 0.9003
23 3PG 0.9002
24 AI2 0.8992
25 THE 0.8988
26 ASN 0.8986
27 SOR 0.8983
28 LMR 0.8969
29 ASP 0.8962
30 CAH 0.8957
31 PEP 0.8951
32 OFQ 0.8942
33 FAC 0.8938
34 XLS 0.8937
35 GXL 0.8932
36 FRU 0.8931
37 SOE 0.8931
38 6LW 0.8928
39 RBL 0.8916
40 AL0 0.8909
41 4P0 0.8902
42 ILE 0.8899
43 RAT 0.8899
44 BDF 0.8899
45 2FT 0.8898
46 XUL 0.8897
47 3SL 0.8895
48 YCP 0.8894
49 AHR 0.8891
50 ZXD 0.8889
51 AFR 0.8887
52 SVD 0.8882
53 SF9 0.8867
54 RUU 0.8867
55 PPR 0.8857
56 34V 0.8855
57 IPM 0.8842
58 CAM 0.8840
59 B0D 0.8837
60 5DI 0.8837
61 4CS 0.8831
62 4NG 0.8825
63 PAV 0.8821
64 TNE 0.8820
65 BMA 0.8820
66 UY7 0.8820
67 FUB 0.8816
68 1U5 0.8814
69 SOL 0.8813
70 GYE 0.8812
71 449 0.8804
72 PGA 0.8799
73 ASC 0.8785
74 AC5 0.8783
75 SPV 0.8781
76 FA3 0.8773
77 HHA 0.8771
78 LRH 0.8763
79 ROR 0.8760
80 GLN 0.8759
81 CTS 0.8758
82 FX1 0.8754
83 CN0 0.8753
84 GG6 0.8747
85 SNE 0.8746
86 SVJ 0.8746
87 HYP 0.8742
88 KDF 0.8739
89 DS0 0.8736
90 NOJ 0.8731
91 3V4 0.8726
92 GCO 0.8724
93 NK2 0.8724
94 VAH 0.8722
95 QFH 0.8722
96 FUD 0.8721
97 AOS 0.8715
98 GTR 0.8714
99 XYL 0.8712
100 3BU 0.8712
101 WTZ 0.8712
102 RB5 0.8712
103 F9P 0.8710
104 TAG 0.8708
105 PSJ 0.8707
106 DGL 0.8699
107 DHS 0.8693
108 ASO 0.8691
109 RIM 0.8688
110 GBN 0.8683
111 2H5 0.8682
112 H62 0.8675
113 EU7 0.8675
114 911 0.8670
115 FSG 0.8669
116 MEV 0.8664
117 2FG 0.8652
118 23B 0.8650
119 DIG 0.8628
120 13P 0.8628
121 G2F 0.8621
122 ALL 0.8619
123 ADO 0.8613
124 G3P 0.8610
125 OEM 0.8606
126 LY0 0.8605
127 KDG 0.8588
128 NHC 0.8566
129 EHM 0.8561
130 PSV 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3M0J; Ligand: OAF; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 3m0j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5E9G GLV 18.241
2 5E9G GLV 18.241
3 5E9G GLV 18.241
4 5E9G GLV 18.241
5 1IGW PYR 28.9902
6 1IGW PYR 28.9902
7 1IGW PYR 28.9902
8 1IGW PYR 28.9902
9 6C4A PYR 29.6417
10 6C4A PYR 29.6417
11 6C4A PYR 29.6417
12 6C4A PYR 29.6417
Pocket No.: 2; Query (leader) PDB : 3M0J; Ligand: OAF; 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: 3m0j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3M0J; Ligand: OAF; 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: 3m0j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3M0J; Ligand: OAF; 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: 3m0j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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