Structure of PDB 4ixt Chain A Binding Site BS01

Receptor Information
>4ixt Chain A (length=249) 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
VRKYTALQRLGTQKELGELVTFLASGSCDYLTGQVFWLAGGFPVVERWP
Ligand information
Ligand ID1H1
InChIInChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyLOQFROBMBSKWQY-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOC(=O)C[CH](O)CC#N
ACDLabs 12.01O=C(OCC)CC(O)CC#N
CACTVS 3.370CCOC(=O)C[C@H](O)CC#N
OpenEye OEToolkits 1.7.6CCOC(=O)CC(CC#N)O
OpenEye OEToolkits 1.7.6CCOC(=O)C[C@@H](CC#N)O
FormulaC7 H11 N O3
Nameethyl (3R)-4-cyano-3-hydroxybutanoate
ChEMBL
DrugBank
ZINCZINC000002562594
PDB chain4ixt Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ixt Biocatalytic and structural properties of a highly engineered halohydrin dehalogenase.
Resolution2.49 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