Receptor
PDB id Resolution Class Description Source Keywords
4S23 1.65 Å EC: 1.17.7.1 STRUCTURE OF THE GCPE-HMBPP COMPLEX FROM THERMUS THERMOPHILI THERMUS THERMOPHILUS TIM BARREL ALPHA/BETA FOLD OXIDOREDUCTASE
Ref.: STRUCTURE OF THE GCPE-HMBPP COMPLEX FROM THERMUS THERMOPHILIUS. BIOCHEM.BIOPHYS.RES.COMMUN. V. 458 246 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 B:501;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
MES B:502;
A:502;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
H6P B:503;
A:503;
Valid;
Valid;
none;
none;
submit data
262.092 C5 H12 O8 P2 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: H6P; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 H6P 1 1
2 DMA 0.684211 0.815789
3 10E 0.682927 0.878049
4 10G 0.682927 0.972973
5 10D 0.682927 0.894737
6 GPP 0.595745 0.804878
7 GRG 0.54902 0.785714
8 FPP 0.54902 0.785714
9 ZTP 0.54902 0.767442
10 VTP 0.54902 0.767442
11 OTP 0.54902 0.767442
12 FDF 0.527273 0.790698
13 FFF 0.440678 0.733333
14 0CN 0.422222 0.756757
15 A4S 0.41791 0.705882
16 2JA 0.416667 0.878049
17 4LR 0.414634 0.736842
18 P22 0.4 0.72973
Similar Ligands (3D)
Ligand no: 1; Ligand: H6P; Similar ligands found: 34
No: Ligand Similarity coefficient
1 0CH 0.9440
2 IPE 0.9440
3 0O3 0.9431
4 0JX 0.9407
5 0K2 0.9395
6 IPR 0.9393
7 43Q 0.9360
8 2E6 0.9340
9 2E4 0.9321
10 0CJ 0.9320
11 2E7 0.9240
12 2E5 0.9230
13 EIP 0.9229
14 DST 0.9227
15 CDI 0.9132
16 IS3 0.9110
17 6FR 0.9059
18 DED 0.9010
19 0CM 0.9001
20 PMV 0.8996
21 P25 0.8894
22 3CX 0.8849
23 BHI 0.8778
24 PUW 0.8775
25 XOG 0.8774
26 BOW 0.8693
27 RGP 0.8678
28 9BZ 0.8655
29 BGT 0.8647
30 49P 0.8640
31 HPK 0.8597
32 PAN 0.8585
33 DG2 0.8550
34 CH5 0.8504
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
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