Structure of PDB 8h6s Chain B Binding Site BS02

Receptor Information
>8h6s Chain B (length=282) Species: 1944 (Streptomyces halstedii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GATAMLFPGMGPFMVTNRYTRELLAEADDTLAEGDYSEYAQIAFLVNCVA
LARWAEQTMDLTPRICAGACFGEKSVAAYSGALTFADAVRMTAGLARCMD
EYFRTEHLGVVTHSFVRAPRERLDEILAELDERGEWHEISCHIDHDFFML
TLHERNSVWLEGRLRSVGAMPLYAMRPPMHAAAFGGLRDKAEEEVIAPLT
FHDPTLPVVADQDGKVLTTGDEVRTMLLESFVRPLRWPDVISSLQDQGVT
RVCVAGPDSLFGRVGTTTRAFEVIAATPRLAL
Ligand information
Ligand ID9EF
InChIInChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
InChIKeyGTANJSAWPNEGPZ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
FormulaC13 H26 N3 O8 P
NameN-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain8h6s Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8h6s Structural Basis of Transient Interactions of Acyltransferase VinK with the Loading Acyl Carrier Protein of the Vicenistatin Modular Polyketide Synthase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C106 S150 Y209 H216 L296
Binding residue
(residue number reindexed from 1)		C70 S114 Y173 H180 L260
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
Gene Ontology
Molecular Function
GO:0004314 [acyl-carrier-protein] S-malonyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8h6s, PDBe:8h6s, PDBj:8h6s
PDBsum8h6s
PubMed36512613
UniProtQ76KY5

[Back to BioLiP]