Structure of PDB 7f2r Chain B Binding Site BS01

Receptor Information
>7f2r Chain B (length=79) Species: 1944 (Streptomyces halstedii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWDAQFENLLRRYLPFLSADQPLEQDINLRDIGLDSLGTVELLSELENTY
DVHFQDEALTKETFETPGVLWKTLSQMVE
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
Global viewLocal viewStructure summary

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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)		R30 D35 S36
Binding residue
(residue number reindexed from 1)		R30 D35 S36
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links