Structure of PDB 3kxw Chain A Binding Site BS01

Receptor Information
>3kxw Chain A (length=572) 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
KLLDKAQRIVTNSKPVIVLMIADHIKKFTANPKFLKIPAIALESIELNRS
SSWQPTSIKSNDIAFLQYTSGSTMHPKGVMVSHHNLLDNLNKIFTSFHMN
DETIIFSWLPPHHDMGLIGCILTPIYGGIQAIMMSPFSFLQNPLSWLKHI
TKYKATISGSPNFAYDYCVKRIREEKKEGLDLSSWVTAFNGAEPVREETM
EHFYQAFKEFGFRKEAFYPCYGLAEATLLVTGGTPGSSYKTLTLAKEQFQ
DHRVHFADDNSPGSYKLVSSGNPIQEVKIIDPDTLIPCDFDQVGEIWVQS
NSVAKGYWNQPEETRHAFAGKIKDDAIYLRTGDLGFLHENELYVTGRIKD
LIIIYGKNHYPQDIEFSLMHSPLHHVLGKCAAFVIQEEHEYKLTVMCEVK
NRFMDDVAQDNLFNEIFELVYENHQLEVHTIVLIPLKAMPHTTSGKIRRN
FCRKHLLDKTLPIVATWQLNKI
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 chain3kxw 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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PDB3kxw Structural and Functional Studies of Fatty Acyl Adenylate Ligases from E. coli and L. pneumophila.
Resolution1.851 Å
Binding residue
(original residue number in PDB)		F201 H217 D218 G223 F293 A296 E297 P298 C324 Y325 G326 L327 A328 L332 D440 V451
Binding residue
(residue number reindexed from 1)		F197 H213 D214 G219 F289 A292 E293 P294 C320 Y321 G322 L323 A324 L328 D433 V444
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N193 H217 A328 I460 K553
Catalytic site (residue number reindexed from 1) N189 H213 A324 I453 K546
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:3kxw, PDBe:3kxw, PDBj:3kxw
PDBsum3kxw
PubMed21185305
UniProtQ5ZTD3

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