Structure of PDB 4rlh Chain B Binding Site BS01

Receptor Information
>4rlh Chain B (length=258) Species: 272560 (Burkholderia pseudomallei K96243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITE
FAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAI
AGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAE
RAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGI
KSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSG
FNAVVGGM
Ligand information
Ligand ID0WE
InChIInChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26)
InChIKeyWDNCPCMRTFYNIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4
ACDLabs 12.01O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C
CACTVS 3.370CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3
FormulaC22 H23 N3 O3
NameN-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000095921071
PDB chain4rlh Chain B Residue 500 [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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PDB4rlh Crystal structure of enoyl ACP reductase from Burkholderia pseudomallei in complex with AFN-1252
Resolution2.26 Å
Binding residue
(original residue number in PDB)		F94 A95 Y146 N155 Y156 M159 F203
Binding residue
(residue number reindexed from 1)		F94 A95 Y146 N155 Y156 M159 F203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y156 K163
Catalytic site (residue number reindexed from 1) Y156 K163
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4rlh, PDBe:4rlh, PDBj:4rlh
PDBsum4rlh
PubMed
UniProtQ63SW7

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