Structure of PDB 5ey8 Chain A Binding Site BS01

Receptor Information
>5ey8 Chain A (length=598) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQIKFPDGSSIVAHVERWAKVRGDKLAYRFLDFSTERDGVPRDLTWAQFS
ARNRAVAARLQQVTQPGDRVAILCPQNLDYLVAFFGALYAGRIAVPLFDP
SEPGHVGRLHAVLDNCHPSAILTTTEAAEGVRKFFRTRPANQRPRVIAVD
AVPDDVASTWVNPDEPDETTIAYLQYTSRIPTGVQITHLNLATNVVQVIE
ALEGEEGDRGLSWLPFFHDMGLITALLAPMIGHYFTFMTPAAFVRRPERW
IRELARKEGDTGGTISVAPNFAFDHAAARGVPKPGSPPLDLSNVKAVLNG
SEPISAATVRRFNEAFGPFGFPPKAIKPSYGLAEATLFVSTTPSAEEPKI
ITVDRDQLNSGRIVEVDADSPKAVAQASAGKVGIAEWAVIVDAESATELP
DGQVGEIWISGQNMGTGYWGKPEESVATFQNILKSRTNPSHAEGATDDAT
WVRTGDYGAFYDGDLYITGRVKDLVIIDGRNHYPQDLEYSAQEASKAIRT
GYVAAFSVPANQLPDEVFENAHSGIKRDPDDTSEQLVIVAERAPDIGPIT
DDIRAAIAVRHGVTVRDVLLTAAGAIPRTSSGKIGRRACRAAYLDGSL
Ligand information
Ligand ID5SV
InChIInChI=1S/C30H54N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-43(38,39)41-21-24-26(36)27(37)30(42-24)35-23-34-25-28(31)32-22-33-29(25)35/h22-24,26-27,30,36-37H,2-21H2,1H3,(H,38,39)(H2,31,32,33)/t24-,26-,27-,30-/m1/s1
InChIKeyJFYKNVSLLXBVHG-BQOYKFDPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC30 H54 N5 O7 P
Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263620598
PDB chain5ey8 Chain A Residue 701 [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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PDB5ey8 Insight into Structure-Function Relationships and Inhibition of the Fatty Acyl-AMP Ligase (FadD32) Orthologs from Mycobacteria.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		H231 D232 T237 S314 E315 P316 S342 Y343 G344 L350 D469 I480
Binding residue
(residue number reindexed from 1)		H218 D219 T224 S301 E302 P303 S329 Y330 G331 L337 D456 I467
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=6.31,IC50=0.49uM
Enzymatic activity
Catalytic site (original residue number in PDB) N207 H231 A346
Catalytic site (residue number reindexed from 1) N194 H218 A333
Enzyme Commision number 6.2.1.20: long-chain-fatty-acid--[acyl-carrier-protein] ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008922 long-chain fatty acid [acyl-carrier-protein] ligase activity
GO:0016874 ligase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ey8, PDBe:5ey8, PDBj:5ey8
PDBsum5ey8
PubMed26900152
UniProtA0R618|FAA32_MYCS2 Long-chain-fatty-acid--AMP ligase FadD32 (Gene Name=fadD32)

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