Structure of PDB 7f2r Chain A Binding Site BS01

Receptor Information
>7f2r Chain A (length=303) Species: 1944 (Streptomyces halstedii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGATAMLFPGMGPAAFSDVGRFMVTNRYTRELLAEADDTLGYSLVDRFRQ
AEGDYSEYAQIAFLVNCVALARWAEQTMDLTPRICAGACFGEKSVAAYSG
ALTFADAVRMTAGLARCMDEYFRTEHLGVVTHSFVRAPRERLDEILAELD
ERGEWHEISCHIDHDFFMLTLHERNSVWLEGRLRSVGAMPLYAMRPPMHA
AAFGGLRDKAEEEVIAPLTFHDPTLPVVADQDGKVLTTGDEVRTMLLESF
VRPLRWPDVISSLQDQGVTRVCVAGPDSLFGRVGTTTRAFEVIAATPRLA
LQP
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 chain7f2r Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f2r Complex structure of the acyltransferase VinK and the carrier protein VinL with a pantetheine cross-linking probe.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y72 C106 S150 C177 M185 Y209 H216
Binding residue
(residue number reindexed from 1)		Y55 C89 S133 C160 M168 Y192 H199
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:7f2r, PDBe:7f2r, PDBj:7f2r
PDBsum7f2r
PubMed34473106
UniProtQ76KY5

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