Structure of PDB 2vax Chain I Binding Site BS01

Receptor Information
>2vax Chain I (length=349) Species: 5044 (Hapsidospora chrysogena) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRFEASLDAQDIARISLFTLESGVILRDVPVAYKSWGRMNVSRDNCVIV
CHTLTSSAHVTSWWPTLFGQGRAFDTSRYFIICLNYLGSPFGSAGPCSPD
PDARPYGAKFPRTTIRDDVRIHRQVLDRLGVRQIAAVVGASMGGMHTLEW
AFFGPEYVRKIVPIATSCRQSGWCAAWFETQRQCIYDDPKYLDGEYDVDD
QPVRGLETARKIANLTYKSKPAMDERFHMAPGVGQPIEAVSSYLRYQAQK
FAASFDANCYIAMTLKFDTHDISRGRAGSIPEALAMITQPALIICARSDG
LYSFDEHVEMGRSIPNSRLCVVDTNEGHDFFVMEADKVNDAVRGFLDQS
Ligand information
Ligand IDCSC
InChIInChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p+1/t9-,11-,14-/m1/s1
InChIKeyHOKIDJSKDBPKTQ-GLXFQSAKSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(O)=O)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)[NH3+])SC1)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)[NH3+])SC1)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH]([NH3+])C(O)=O)C2=O)C(O)=O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)[NH3+])COC(=O)C)C(=O)O
FormulaC16 H22 N3 O8 S
Name4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM;
CEPHALOSPORIN C
ChEMBL
DrugBank
ZINC
PDB chain2vax Chain I Residue 1384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vax The Last Step in Cephalosporin C Formation Revealed: Crystal Structures of Deacetylcephalosporin C Acetyltransferase from Acremonium Chrysogenum in Complexes with Reaction Intermediates.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T58 L59 T60 S149 R218 Y225 K226 Q281 H362 D363
Binding residue
(residue number reindexed from 1)		T53 L54 T55 S141 R210 Y217 K218 Q247 H328 D329
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.175: deacetylcephalosporin-C acetyltransferase.
Gene Ontology
Molecular Function
GO:0004414 homoserine O-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0033813 deacetylcephalosporin-C acetyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0009092 homoserine metabolic process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vax, PDBe:2vax, PDBj:2vax
PDBsum2vax
PubMed18279889
UniProtP39058|CEFG_HAPCH Acetyl-CoA--deacetylcephalosporin C acetyltransferase (Gene Name=CEFG)

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