Structure of PDB 8h6s Chain A Binding Site BS02

Receptor Information
>8h6s Chain A (length=306) Species: 1944 (Streptomyces halstedii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAGATAMLFPGMGPAAFSDVGRFMVTNRYTRELLAEADDTLGYSLVDRF
RQAEGDYSEYAQIAFLVNCVALARWAEQTMDLTPRICAGACFGEKSVAAY
SGALTFADAVRMTAGLARCMDEYFRTEHLGVVTHSFVRAPRERLDEILAE
LDERGEWHEISCHIDHDFFMLTLHERNSVWLEGRLRSVGAMPLYAMRPPM
HAAAFGGLRDKAEEEVIAPLTFHDPTLPVVADQDGKVLTTGDEVRTMLLE
SFVRPLRWPDVISSLQDQGVTRVCVAGPDSLFGRVGTTTRAFEVIAATPR
LALQPR
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 C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 H216
Binding residue
(residue number reindexed from 1)		C91 S135 H201
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

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