Structure of PDB 5ey9 Chain A Binding Site BS01

Receptor Information
>5ey9 Chain A (length=610) Species: 1781 (Mycobacterium marinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHNPFIVNGKIRFPENTNLVRHVEKWARVRGDKLAYRFLDFSTERDGVER
DILWSEFSARNRAVGARLQQVTQPGDRIAILCPQNLDYLISFFGALYSGR
IAVPLFDPAEHVGRLHAVLDDCTPSTILTTTDSAEGVRKFIRSRSAKERP
RVIAVDAVPTEVASTWQQPNELTTAYLQYTVPSGVQITHLNLPTNVLQVL
NALEGQEGDRGVSWLPFFHDMGLITVLLASVLGHSFTFMTPAAFVRRPGR
WIRELARKPGETGGTFSAAPNFAFEHAAMRGVPRDDEPPLDLSNVKGILN
GSEPVSPASMRKFFKAFEPYGLRETAVKPSYGLAEATLFVSTTPMDEVPT
VIHVDRDELNKQRFVEVAADAPNAVAQVSAGKVGVDEWAVIVDTETASEL
PDGQIGEIWLHGNNLGIGYWGKEEESAQTFRNILKSRVPESHAEGAPDDG
LWVRTGDYGTYFKGHLYIAGRIKDLVIIDGRNHYPQDLEYTAQESTKALR
VGYVAAFSVPANQLPQKVFDDPHAGLSFDPEDTSEQLVIVGERAAGTHKL
EYQPIADDIRAAIAVGHGVTVRDVLLVSAGTIPRTSSGKIGRRACRTAYI
DGSLRSTVFA
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 chain5ey9 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ey9 Insight into Structure-Function Relationships and Inhibition of the Fatty Acyl-AMP Ligase (FadD32) Orthologs from Mycobacteria.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H230 D231 M232 S278 L310 S313 E314 P315 S341 Y342 G343 L344 L349 D468 I479 R482 K600
Binding residue
(residue number reindexed from 1)		H219 D220 M221 S267 L299 S302 E303 P304 S330 Y331 G332 L333 L338 D457 I468 R471 K589
Annotation score3
Binding affinityMOAD: Kd=3.87uM
PDBbind-CN: -logKd/Ki=5.41,Kd=3.87uM
Enzymatic activity
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:5ey9, PDBe:5ey9, PDBj:5ey9
PDBsum5ey9
PubMed26900152
UniProtB2HMK0|FAA32_MYCMM Long-chain-fatty-acid--AMP ligase FadD32 (Gene Name=fadD32)

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