Structure of PDB 4f97 Chain A Binding Site BS02

Receptor Information
>4f97 Chain A (length=472) Species: 264445 (Streptomyces hygroscopicus subsp. limoneus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEIFLASKRAAITYDTDPATGEPRAWLAPGGTGNVVAEQAGVLNISWIA
SADSEDDRRASALNPDGVTMELHSGREILVRLIRHDPAVFRNVQNFMTAN
LMWAANNYGWDRWTQPSFGSDAREGWADFGRFTRDFADAILKSSAQSADP
VYLVHDYQLVGVPALLREQRPDAPILLFVHIPWPSADYWRILPKEIRTGI
LHGMLPATTIGFFADRWCRNFLESVADLLPDARIDREAMTVEWRGHRTRL
RTMPLGYSPLTPQLPEGIEEWADGHRLVVHSGRTDPIKNAERAVRAFVLA
ARGGGLEKTRMLVRMNPNRLYVPANADYVHRVETAVAEANAELGSDTVRI
DNDNDVNHTIACFRRADLLIFNSTVDGQNLSTFEAPLVNERDADVILSET
CGAAEVLGEYCRSVNPFDLVEQAEAISAALAAGPRQRAEAAARRRDAARP
WTLEAWVQAQLDGLAADHAART
Ligand information
Ligand IDVDO
InChIInChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
InChIKeyZKSTYMJGEHZSFH-MBABXGOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OCC1=C[CH](N[CH]2C[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)COP(=O)(O)O
OpenEye OEToolkits 1.6.1C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)COP(=O)(O)O
CACTVS 3.352OCC1=C[C@H](N[C@H]2C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=P(O)(O)OCC2C(O)C(O)C(O)C(NC1C=C(CO)C(O)C(O)C1O)C2
FormulaC14 H26 N O11 P
Name[(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000058655549
PDB chain4f97 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f97 Mechanistic Insights into Validoxylamine A 7'-Phosphate Synthesis by VldE Using the Structure of the Entire Product Complex.
Resolution2.108 Å
Binding residue
(original residue number in PDB)		D158 H182 F215 R290 N325 R326 D383 G384 Q385 N386
Binding residue
(residue number reindexed from 1)		D156 H180 F213 R283 N318 R319 D376 G377 Q378 N379
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H182 D383
Catalytic site (residue number reindexed from 1) H180 D376
Enzyme Commision number 2.5.1.135: validamine 7-phosphate valienyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016740 transferase activity
GO:0016758 hexosyltransferase activity
Biological Process
GO:0005992 trehalose biosynthetic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4f97, PDBe:4f97, PDBj:4f97
PDBsum4f97
PubMed23028689
UniProtQ15JG1|VLDE_STRHL Validamine 7-phosphate valienyltransferase (Gene Name=vldE)

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