Structure of PDB 4ixw Chain B Binding Site BS02

Receptor Information
>4ixw Chain B (length=250) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAIVTNVKHFGGMGSALRLSEAGHTVACHDESFKHQDELEAFAETYPQL
IPMSEQEPVELIEAVTSALGHVDILVSNDIAPVEWRPIDKYAVEDYRDMV
EALQIKPFALANAVASQMKRRKSGHIIFITSAASFGPWKELSTYASARAG
ASALANALSKELGEHNIPVFAIAPNGVDSGDSPYYYPSEPWKTSPEHVAW
VRKYTALQRLGTQKELGELVTFLASGSCDYLTGQVFWLAGGFPVVERWPG
Ligand information
Ligand IDIXW
InChIInChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyWHUSTVAXKRFVPD-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCOC(=O)C[C@H]1CO1
CACTVS 3.370CCOC(=O)C[CH]1CO1
OpenEye OEToolkits 1.7.6CCOC(=O)CC1CO1
ACDLabs 12.01O=C(OCC)CC1OC1
FormulaC6 H10 O3
Nameethyl (2S)-oxiran-2-ylacetate
ChEMBL
DrugBank
ZINCZINC000002581374
PDB chain4ixw Chain B Residue 302 [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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PDB4ixw Biocatalytic and structural properties of a highly engineered halohydrin dehalogenase.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		F12 S132 W139 Y145 P175 N176
Binding residue
(residue number reindexed from 1)		F11 S131 W138 Y144 P174 N175
Annotation score1
Enzymatic activity
Enzyme Commision number 4.5.1.-
External links