Structure of PDB 4zu3 Chain E Binding Site BS02

Receptor Information
>4zu3 Chain E (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 E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y19 F71 S118 Y131 Q161 H162 Y169 F170
Binding residue
(residue number reindexed from 1)		Y17 F69 S116 Y129 Q159 H160 Y167 F168
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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