Structure of PDB 6i9w Chain A Binding Site BS01

Receptor Information
>6i9w Chain A (length=259) Species: 1313172 (Ilumatobacter coccineus YM16-304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AENRPVALITMATGYVGPALARTMADRGFDLVLHGTAGDGTMVGVEESFD
SQIADLAKRGADVLTISDVDLTTRTGNQSMIERVLERFGRLDSACLVTGL
IVTGKFLDMTDDQWAKVKAGNLDMVFHGLQAVLPPMVAAGAGQCVVFTSA
TGGRPDPMVSIYGGTRAGANGIVRAVGLEHARHGVQVNAIGTNYMDFPGF
LKASRADGDPERRAMIEAQVPLRRLGTMDELSSVTAGLLDGSNRFQTGQF
FDFSGGWGA
Ligand information
Ligand IDBU3
InChIInChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChIKeyOWBTYPJTUOEWEK-QWWZWVQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C)O)O
CACTVS 3.341C[C@@H](O)[C@@H](C)O
ACDLabs 10.04OC(C)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C)O)O
CACTVS 3.341C[CH](O)[CH](C)O
FormulaC4 H10 O2
Name(R,R)-2,3-BUTANEDIOL
ChEMBL
DrugBank
ZINCZINC000000901616
PDB chain6i9w Chain A Residue 301 [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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PDB6i9w Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y18 T101
Binding residue
(residue number reindexed from 1)		Y15 T98
Annotation score1
External links