Structure of PDB 1zo8 Chain M Binding Site BS01

Receptor Information
>1zo8 Chain M (length=252) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAIVTNVKHFGGMGSALRLSEAGHTVACHDESFKQKDELEAFAETYPQL
KPMSEQEPAELIEAVTSAYGQVDVLVSNDIFAPEFQPIDKYAVEDYRGAV
EALQIRPFALVNAVASQMKKRKSGHIIFITSATPFGPWKELSTYTSARAG
ACTLANALSKELGEYNIPVFAIGPNYLHSEDSPYFYPTEPWKTNPEHVAH
VKKVTALQRLGTQKELGELVAFLASGSCDYLTGQVFWLAGGFPMIERWPG
MP
Ligand information
Ligand IDSNO
InChIInChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1
InChIKeyYKIUTLHCSNCTDZ-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CO2)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]
CACTVS 3.341[O-][N+](=O)c1ccc(cc1)[CH]2CO2
CACTVS 3.341[O-][N+](=O)c1ccc(cc1)[C@H]2CO2
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)C2OC2
FormulaC8 H7 N O3
Name(S)-PARA-NITROSTYRENE OXIDE;
(2S)-2-(4-NITROPHENYL)OXIRANE
ChEMBL
DrugBankDB04782
ZINCZINC000001020828
PDB chain1zo8 Chain M Residue 5014 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zo8 Structural Basis for the Enantioselectivity of an Epoxide Ring Opening Reaction Catalyzed by Halo Alcohol Dehalogenase HheC.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P84 F86 S132 W139 Y145 N176 F186
Binding residue
(residue number reindexed from 1)		P83 F85 S131 W138 Y144 N175 F185
Annotation score1
Enzymatic activity
Enzyme Commision number 4.5.-.-
External links