Structure of PDB 2vav Chain B Binding Site BS01

Receptor Information
>2vav Chain B (length=350) Species: 5044 (Hapsidospora chrysogena) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRFEASLDAQDIARISLFTLESGVILRDVPVAYKSWGRMNVSRDNCVIV
CHTLTSSAHVTSWWPTLFGQGRAFDTSRYFIICLNYLGSPFGSAGPCSPD
PDAQRPYGAKFPRTTIRDDVRIHRQVLDRLGVRQIAAVVGASMGGMHTLE
WAFFGPEYVRKIVPIATSCRQSGWCAAWFETQRQCIYDDPKYLDGEYDVD
DQPVRGLETARKIANLTYKSKPAMDERFHMAPGVGQPIEAVSSYLRYQAQ
KFAASFDANCYIAMTLKFDTHDISRGRAGSIPEALAMITQPALIICARSD
GLYSFDEHVEMGRSIPNSRLCVVDTNEGHDFFVMEADKVNDAVRGFLDQS
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 chain2vav Chain B Residue 1384 [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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PDB2vav The last step in cephalosporin C formation revealed: crystal structures of deacetylcephalosporin C acetyltransferase from Acremonium chrysogenum in complexes with reaction intermediates.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T58 L59 T60 S149 R218 Y225 K226 R234 D363
Binding residue
(residue number reindexed from 1)		T53 L54 T55 S142 R211 Y218 K219 R227 D330
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:2vav, PDBe:2vav, PDBj:2vav
PDBsum2vav
PubMed18279889
UniProtP39058|CEFG_HAPCH Acetyl-CoA--deacetylcephalosporin C acetyltransferase (Gene Name=CEFG)

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