Receptor
PDB id Resolution Class Description Source Keywords
4S3E 1.35 Å EC: 1.17.7.1 ISPG IN COMPLEX WITH INHIBITOR 7 (COMPOUND 1061) THERMUS THERMOPHILUS HB8 METHYLERYTHRITOL-PHOSPHATE PATHWAY TERPENE BIOSYNTHESIS IRENZYMES REACTION MECHANISMS DRUG DEVELOPMENT OXIDOREDUCT
Ref.: ATOMIC-RESOLUTION STRUCTURES OF DISCRETE STAGES ON REACTION COORDINATE OF THE [FE4S4] ENZYME ISPG (GCP J.MOL.BIOL. V. 427 2220 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0CG A:902;
 Valid;
 none;
 ic50 = 770 nM
216.023 C3 H6 O7 P2 C#CCO...
SF4 A:901;
 Part of Protein;
 none;
 submit data
351.64 Fe4 S4 [S]12...
GOL A:904;
A:903;
A:905;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4S3F 1.7 Å EC: 1.17.7.1 ISPG IN COMPLEX WITH INHIBITOR 8 (COMPOUND 1077) THERMUS THERMOPHILUS HB8 METHYLERYTHRITOL-PHOSPHATE PATHWAY TERPENE BIOSYNTHESIS IRENZYMES REACTION MECHANISMS DRUG DEVELOPMENT OXIDOREDUCT
Ref.: ATOMIC-RESOLUTION STRUCTURES OF DISCRETE STAGES ON REACTION COORDINATE OF THE [FE4S4] ENZYME ISPG (GCP J.MOL.BIOL. V. 427 2220 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G9P - CDI C5 H12 O9 P2 C[C@@]1([C....
2 4S3C - 43Q C5 H13 O9 P2 C[C+](CO)[....
3 4S39 - H6P C5 H12 O8 P2 C/C(=CCO[P....
4 4S3B - 43Q C5 H13 O9 P2 C[C+](CO)[....
5 4S23 - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 4S3A - 43Q C5 H13 O9 P2 C[C+](CO)[....
7 4S38 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 4S3F ic50 = 580 nM 43W C4 H8 O7 P2 C#CCCOP(=O....
9 4S3E ic50 = 770 nM 0CG C3 H6 O7 P2 C#CCOP(=O)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G9P - CDI C5 H12 O9 P2 C[C@@]1([C....
2 4S3C - 43Q C5 H13 O9 P2 C[C+](CO)[....
3 4S39 - H6P C5 H12 O8 P2 C/C(=CCO[P....
4 4S3B - 43Q C5 H13 O9 P2 C[C+](CO)[....
5 4S23 - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 4S3A - 43Q C5 H13 O9 P2 C[C+](CO)[....
7 4S38 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 4S3F ic50 = 580 nM 43W C4 H8 O7 P2 C#CCCOP(=O....
9 4S3E ic50 = 770 nM 0CG C3 H6 O7 P2 C#CCOP(=O)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G9P - CDI C5 H12 O9 P2 C[C@@]1([C....
2 4S3C - 43Q C5 H13 O9 P2 C[C+](CO)[....
3 4S39 - H6P C5 H12 O8 P2 C/C(=CCO[P....
4 4S3B - 43Q C5 H13 O9 P2 C[C+](CO)[....
5 4S23 - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 4S3A - 43Q C5 H13 O9 P2 C[C+](CO)[....
7 4S38 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 4S3F ic50 = 580 nM 43W C4 H8 O7 P2 C#CCCOP(=O....
9 4S3E ic50 = 770 nM 0CG C3 H6 O7 P2 C#CCOP(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0CG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 0CG 1 1
2 43W 0.527778 0.903226
3 0CM 0.527778 0.933333
4 P22 0.454545 0.866667
5 P23 0.416667 0.764706
6 0CN 0.4 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 0CG; Similar ligands found: 95
No: Ligand Similarity coefficient
1 3PO 0.9314
2 DED 0.9238
3 DMA 0.9223
4 5RP 0.9156
5 DII 0.9110
6 Q07 0.9082
7 M44 0.9081
8 IPE 0.9079
9 0CH 0.9061
10 MEV 0.9048
11 FOM 0.9042
12 HPO 0.9040
13 P25 0.9031
14 SIF 0.9028
15 1CO 0.9027
16 AN0 0.9010
17 ASF 0.9006
18 IPR 0.9003
19 E4P 0.9002
20 0FA 0.8997
21 MAH 0.8960
22 IS3 0.8948
23 TPO 0.8945
24 PPK 0.8944
25 FM4 0.8933
26 HBU 0.8922
27 NFQ 0.8918
28 TRC 0.8897
29 EKN 0.8882
30 AOR 0.8881
31 9GB 0.8869
32 27L 0.8855
33 CIT 0.8844
34 7UC 0.8835
35 M75 0.8831
36 FLC 0.8829
37 ICT 0.8827
38 CUW 0.8826
39 5LD 0.8815
40 G88 0.8813
41 DHM 0.8808
42 0O3 0.8805
43 IXW 0.8804
44 A5P 0.8796
45 C26 0.8787
46 DPF 0.8785
47 PEZ 0.8781
48 PSJ 0.8775
49 KMH 0.8771
50 BGT 0.8767
51 X1R 0.8765
52 1X4 0.8758
53 HMS 0.8752
54 EIP 0.8751
55 SOR 0.8743
56 DER 0.8742
57 3PG 0.8738
58 LUQ 0.8735
59 SOL 0.8729
60 MVH 0.8728
61 SEP 0.8726
62 FUD 0.8723
63 P4B 0.8723
64 10D 0.8718
65 CDT 0.8715
66 GLY LEU 0.8715
67 10G 0.8706
68 DPJ 0.8701
69 HCT 0.8692
70 VPR 0.8685
71 OCA 0.8675
72 NBB 0.8675
73 5DL 0.8672
74 8EW 0.8671
75 6JN 0.8670
76 GLY ASP 0.8666
77 FOC 0.8662
78 GLY MET 0.8660
79 NLG 0.8655
80 NLQ 0.8642
81 1AL 0.8632
82 II6 0.8619
83 0OC 0.8608
84 EGV 0.8607
85 KDG 0.8596
86 SPV 0.8589
87 OSE 0.8581
88 DI9 0.8579
89 LPK 0.8578
90 DZA 0.8569
91 AQK 0.8546
92 LTL 0.8537
93 8SZ 0.8533
94 G8M 0.8529
95 TX4 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S3F; Ligand: 43W; 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: 4s3f.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4S3F; Ligand: 43W; 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: 4s3f.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback