Structure of PDB 3lnv Chain A Binding Site BS01

Receptor Information
>3lnv Chain A (length=566) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLKKEYLQCQSLVDVVRLRALHSPNKKSCTFLNKELEETMTYEQLDQHAK
AIAATLQAEGAKPGDRVLLLFAPGLPLIQAFLGCLYAGCIAVPIYPPAQE
KLLDKAQRIVTNSKPVIVLMIADHIKKFTPKFLKIPAIALESIELNRSSS
WQPTSIKSNDIAFLQYTSGSTMHPKGVMVSHHNLLDNLNKIFTSFHMNDE
TIIFSWLPPHHDMGLIGCILTPIYGGIQAIMMSPFSFLQNPLSWLKHITK
YKATISGSPNFAYDYCVKRIREEKKEGLDLSSWVTAFNGAEPVREETMEH
FYQAFKEFGFRKEAFYPCYGLAEATLLVTGGTPGSSYKTLTLAKEQFQDH
RVHFADDSPGSYKLVSSGNPIQEVKIIDPDTLIPCDFDQVGEIWVQSNSV
AKGYWNQPEETRHAFAGKIKDDSAIYLRTGDLGFLHENELYVTGRIKDLI
IIYGKNHYPQDIEFSLMHSPLHHVLGKCAAFVIQEEHEYKLTVMCEVKNR
FMDDVAQDNLFNEIFELVYENHQLEVHTIVLIPLKAMPHSGKIRRNFCRK
HLLDLPIVATWQLNKI
Ligand information
Ligand ID1ZZ
InChIInChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
InChIKeyIKBWVSPLSBIYSK-CIVUBGFFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=P(OC(=O)CCCCCCCCCCC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC22 H36 N5 O8 P
Name5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000058632309
PDB chain3lnv Chain A Residue 589 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lnv Structural and Functional Studies of Fatty Acyl Adenylate Ligases from E. coli and L. pneumophila.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S174 F201 M219 G223 F293 A296 E297 P298 C324 Y325 G326 L327 L332 D440 R454
Binding residue
(residue number reindexed from 1)		S168 F195 M213 G217 F287 A290 E291 P292 C318 Y319 G320 L321 L326 D431 R445
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N193 H217 A328 I460 K553
Catalytic site (residue number reindexed from 1) N187 H211 A322 I451 K542
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0070566 adenylyltransferase activity
Biological 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:3lnv, PDBe:3lnv, PDBj:3lnv
PDBsum3lnv
PubMed21185305
UniProtQ5ZTD3

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