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Receptor
PDB id Resolution Class Description Source Keywords
2OHV 2.5 Å EC: 5.1.1.3 STRUCTURAL BASIS FOR GLUTAMATE RACEMASE INHIBITION STREPTOCOCCUS PYOGENES M1 GAS ISOMERASE RACEMASE
Ref.: STRUCTURAL BASIS FOR GLUTAMATE RACEMASE INHIBITION J.MOL.BIOL. V. 372 434 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NHL A:400;
Valid;
none;
Ki = 16 nM
287.31 C16 H17 N O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OHV 2.5 Å EC: 5.1.1.3 STRUCTURAL BASIS FOR GLUTAMATE RACEMASE INHIBITION STREPTOCOCCUS PYOGENES M1 GAS ISOMERASE RACEMASE
Ref.: STRUCTURAL BASIS FOR GLUTAMATE RACEMASE INHIBITION J.MOL.BIOL. V. 372 434 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
3 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
4 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
3 2DWU - DGL C5 H9 N O4 C(CC(=O)O)....
4 2JFO - DGL C5 H9 N O4 C(CC(=O)O)....
5 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
6 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
7 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
8 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
9 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
10 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
11 4B1F - KRH C25 H26 N6 O2 CC(C)CN1c2....
12 2JFY - DGL C5 H9 N O4 C(CC(=O)O)....
13 2JFZ Ki = 5.8 uM 003 C26 H25 N5 O2 CC(C)CN1c2....
14 2W4I ic50 = 0.5 uM VGA C22 H19 N3 O S c1ccc(cc1)....
15 2JFX - DGL C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NHL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NHL 1 1
2 NAL 0.72 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OHV; Ligand: NHL; Similar sites found with APoc: 105
This union binding pocket(no: 1) in the query (biounit: 2ohv.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1MT1 AG2 None
2 1N13 AG2 None
3 2QQC AG2 None
4 1H0A I3P None
5 4ZVV GN0 1.51515
6 4ZVV NAD 1.51515
7 1SR7 MOF 1.5444
8 4LSJ LSJ 1.55039
9 4OAR 2S0 1.55039
10 1M2Z DEX 1.55642
11 4WRI OKA 1.5625
12 4P6X HCY 1.56863
13 2GJ3 FAD 1.66667
14 5NM7 GLY 1.89394
15 3CV6 HXS 1.89394
16 3CV6 NAP 1.89394
17 1GJW GLC 1.89394
18 3KFC 61X 1.97628
19 3V49 PK0 2.27273
20 1ZDU P3A 2.44898
21 4UDB CV7 2.65152
22 5MWY YNU 2.65152
23 5L7G 6QE 2.65152
24 3KMR EQN 2.65152
25 3VYW SAM 2.65152
26 4NMC FAD 2.65152
27 4F06 PHB 2.65152
28 1N1G BCP 2.65152
29 6B5Q PPI CZS 2KY MLY 1XY 2.66667
30 5HCV 60R 2.72374
31 1N9L FMN 2.75229
32 2A3I C0R 2.7668
33 4E2J MOF 2.8
34 3RY9 1CA 2.8
35 3GN8 DEX 2.81124
36 5UFS 1TA 2.82258
37 4WGF HX2 2.92683
38 2Z7I 742 3.0303
39 1PCA CIT 3.0303
40 4EI7 GDP 3.0303
41 3EKK GS2 3.0303
42 5CSD ACD 3.14465
43 2Q1H AS4 3.2
44 3O01 DXC 3.40909
45 2A1L PCW 3.40909
46 1QFT HSM 3.42857
47 4OB1 BUB 3.43348
48 4G86 BNT 3.78788
49 3AXX CBI 3.78788
50 3IQE F42 3.78788
51 2Z6D FMN 3.84615
52 5K13 6Q7 4.06504
53 1TIW TFB 4.16667
54 1TIW FAD 4.16667
55 3R9C ECL 4.16667
56 2YNC YNC 4.16667
57 2QZO KN1 4.26357
58 5AAV GW5 4.36508
59 2BJ4 OHT 4.36508
60 4OIV XX9 4.42478
61 2QE4 JJ3 4.43548
62 5LGA 6VH 4.54545
63 5G5W R8C 4.54545
64 5XFV FMN 4.54545
65 3U3U EAH 4.72103
66 2Q0D ATP 4.92424
67 2XRH NIO 5
68 5SVV FMN 5.10949
69 3BF1 ADP 6.0241
70 1DKF BMS 6.43777
71 2Y88 2ER 6.55738
72 3KP6 SAL 6.62252
73 4JNE ATP 6.81818
74 4B9Q ATP 6.81818
75 2HU5 GLY PHE 6.81818
76 2O4J VD4 6.84932
77 1XZ3 ICF 6.89655
78 2HFN FMN 7.18954
79 1XNG DND 7.19697
80 4FAJ LEU VAL THR LEU VAL PHE VAL 7.19697
81 1D1T NAD 7.19697
82 2AX9 BHM 7.42188
83 2Y7P SAL 7.79817
84 2DX7 CIT 7.89474
85 5C1M OLC 8
86 4OB0 PBC 8.09524
87 5LWY OLB 8.40336
88 4O4Z N2O 8.44156
89 6CB2 OLC 8.71212
90 2QZT PLM 9.00901
91 5YAK FMN 9.09091
92 1QXO FMN 9.4697
93 4WT2 3UD 9.52381
94 1LQA NDP 9.84848
95 3RV5 DXC 10.1124
96 1IYK MYA 10.6061
97 6GMN F4E 11.1111
98 2BYC FMN 11.6788
99 5LX9 OLB 13.3803
100 4URX FK1 14.0541
101 3G08 FEE 15.1515
102 1UO5 PIH 20.5882
103 5B19 TLA 26.7241
104 5TDU PCR 34.5238
105 3RMK BML 34.9398
Pocket No.: 2; Query (leader) PDB : 2OHV; Ligand: NHL; 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: 2ohv.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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