Receptor
PDB id Resolution Class Description Source Keywords
7CLZ 2.1 Å EC: 3.3.2.3 CRYSTAL STRUCTURE OF ALP1U W187F/Y247F IN COMPLEX WITH FLUOS STREPTOMYCES AMBOFACIENS (STRAIN ATCC 3486 / DSM 40053 / JCM 4204 / NBRC 12836 / NRRL B-2516) SUBSTRATE COMPLEX BIOSYNTHESIS HYDROLASE
Ref.: MUTATION OF AN ATYPICAL OXIRANE OXYANION HOLE IMPRO REGIOSELECTIVITY OF THE ALPHA / BETA-FOLD EPOXIDE H ALP1U. J.BIOL.CHEM. V. 295 16987 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLT A:403;
D:403;
B:403;
B:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
134.087 C4 H6 O5 C([C@...
DY9 A:401;
C:401;
D:401;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
324.284 C18 H12 O6 C[C@@...
NA A:402;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
22.99 Na [Na+]
BO3 C:402;
D:402;
 Invalid;
Invalid;
 none;
none;
 submit data
61.833 B H3 O3 B(O)(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6KXH 1.78 Å EC: 3.3.2.3 ALP1U_Y247F MUTANT IN COMPLEX WITH FLUOSTATIN C STREPTOMYCES AMBOFACIENS (STRAIN ATCC 3486 / DSM 40053 / JCM 4204 / NBRC 12836 / NRRL B-2516) HYDROLYSE EPOXIDE CIS-VICINAL DIOL HYDROLASE
Ref.: MUTATION OF AN ATYPICAL OXIRANE OXYANION HOLE IMPRO REGIOSELECTIVITY OF THE ALPHA / BETA-FOLD EPOXIDE H ALP1U. J.BIOL.CHEM. V. 295 16987 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6KXH - DY9 C18 H12 O6 C[C@@]12[C....
2 7CLZ - DY9 C18 H12 O6 C[C@@]12[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6KXH - DY9 C18 H12 O6 C[C@@]12[C....
2 7CLZ - DY9 C18 H12 O6 C[C@@]12[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 6KXH - DY9 C18 H12 O6 C[C@@]12[C....
2 7CLZ - DY9 C18 H12 O6 C[C@@]12[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DY9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DY9 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DY9; Similar ligands found: 66
No: Ligand Similarity coefficient
1 2V4 0.9126
2 8SK 0.9119
3 IXM 0.9053
4 FXE 0.9030
5 AZN 0.9025
6 CUE 0.9022
7 REF 0.9001
8 1TJ 0.8980
9 1EL 0.8969
10 18E 0.8954
11 TXQ 0.8953
12 AFT 0.8950
13 EQU 0.8939
14 BGC BGC 0.8881
15 RHN 0.8880
16 DX2 0.8876
17 EST 0.8849
18 J3Z 0.8828
19 IQZ 0.8819
20 6VW 0.8805
21 2AN 0.8792
22 AQN 0.8790
23 9TF 0.8784
24 E6Q 0.8782
25 AX1 0.8763
26 EMO 0.8762
27 1YL 0.8742
28 DX8 0.8739
29 19E 0.8737
30 609 0.8730
31 NOM 0.8727
32 GEN 0.8727
33 DX7 0.8726
34 ESR 0.8723
35 1DR 0.8712
36 QNM 0.8695
37 NKH 0.8689
38 3WL 0.8685
39 17M 0.8676
40 R18 0.8672
41 BGC GAL 0.8666
42 TES 0.8666
43 ADL 0.8666
44 BGC GLC 0.8657
45 SDN 0.8654
46 ABL 0.8641
47 1WO 0.8638
48 BRY 0.8632
49 GLC GAL 0.8632
50 BER 0.8632
51 KMP 0.8631
52 QUE 0.8629
53 AOM 0.8612
54 ESL 0.8603
55 39Z 0.8599
56 H52 0.8596
57 HUL 0.8582
58 MRI 0.8573
59 CX6 0.8573
60 ESZ 0.8571
61 CTI 0.8570
62 GLC GLC 0.8555
63 AON 0.8546
64 5SD 0.8537
65 AOX 0.8517
66 DHT 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6KXH; Ligand: DY9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6kxh.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6KXH; Ligand: DY9; 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: 6kxh.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6KXH; Ligand: DY9; 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: 6kxh.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6KXH; Ligand: DY9; 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: 6kxh.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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