Structure of PDB 4zu3 Chain B Binding Site BS02

Receptor Information
>4zu3 Chain B (length=225) Species: 1720 (Corynebacterium sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGRLAGKRVLLTNADAYMGEATVQVFEEEGAEVIADHTDLTKVGAAEEVV
ERAGHIDVLVANFAVDAHFGVTVLETDEELWQTAYETIVHPLHRICRAVL
PQFYERNKGKIVVYGSAAAMRYQEGALAYSTARFAQRGYVTALGPEAARH
NVNVNFIAQHWTQNKEYFWPERIATDEFKEDMARRVPLGRLATAREDALL
ALFLASDESDFIVGKSIEFDGGWAT
Ligand information
Ligand ID4SD
InChIInChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
InChIKeyNMFITULDMUZCQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(C#N)C(CC#N)O
ACDLabs 12.01C(CC#N)(CC#N)O
CACTVS 3.385OC(CC#N)CC#N
FormulaC5 H6 N2 O
Name3-hydroxypentanedinitrile
ChEMBL
DrugBank
ZINCZINC000001618010
PDB chain4zu3 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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PDB4zu3 Crystal structures of halohydrin hydrogen-halide-lyases from Corynebacterium sp. N-1074
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D68 E168 W171
Binding residue
(residue number reindexed from 1)		D66 E166 W169
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4zu3, PDBe:4zu3, PDBj:4zu3
PDBsum4zu3
PubMed26422370
UniProtQ46347

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