Structure of PDB 4lxi Chain A Binding Site BS01

Receptor Information
>4lxi Chain A (length=276) Species: 392499 (Rhizorhabdus wittichii RW1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFEQFESKFIDCDGIRTHYIEMGEGDPLVLVHGGGAGADGRSNFADNFPI
FARHMRVIAYDMVGFGQTDAPDPAGFAYTQAARTDHLISFIKALGLSKIC
LIGNAMGGTTACGAALKAPELIDRLVLMGAAVNISPDDMVANRDDLAAVM
SYDGSEEGMRKIIAALTHSYQPTDDIVHYRHEASLRPTTTAAYKATMGWA
KQNGLYYSPEQLASLTMPVLVLGGKNDVMVPVRKVIDQILAIPQAIGHVF
PNCGHWVMIEYPEEFCTQTLHFFGKL
Ligand information
Ligand ID22J
InChIInChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1
InChIKeyYTBJKOAMJGQNPQ-VUHVRTRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)[C@@H](/C=C/C(=O)C(=O)O)F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C(C=CC(=O)C(=O)O)F)F
CACTVS 3.385OC(=O)C(=O)C=C[CH](F)C(=O)c1ccccc1F
CACTVS 3.385OC(=O)C(=O)\C=C\[C@@H](F)C(=O)c1ccccc1F
ACDLabs 12.01O=C(c1ccccc1F)C(F)\C=C\C(=O)C(=O)O
FormulaC12 H8 F2 O4
Name(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
ChEMBL
DrugBank
ZINCZINC000098208084
PDB chain4lxi 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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PDB4lxi A substrate-assisted mechanism of nucleophile activation in a ser-his-asp containing C-C bond hydrolase.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		G33 G34 G35 A38 N43 N104 A105 M106 V149 M150 L166 R180 M229 W256
Binding residue
(residue number reindexed from 1)		G33 G34 G35 A38 N43 N104 A105 M106 V149 M150 L166 R180 M229 W256
Annotation score1
External links