Structure of PDB 3pbk Chain B Binding Site BS01

Receptor Information
>3pbk Chain B (length=550) Species: 217992 (Escherichia coli O6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPMRYADFPTLVDALDYAALSSAGMNFYDRRCQLEDQLEYQTLKARAEAG
AKRLLSLNLKKGDRVALIAETSSEFVEAFFACQYAGLVAVPLAIPSWSAK
LQGLLASCQPAAIITGDEWLPLVNAATHDNPELHVLSHAWFKALPEADVA
LQRPVPNDIAYLQYTSGSTRFPRGVIITHREVMANLRAISHDGIKLRPGD
RCVSWLPFYHDMGLVGFLLTPVATQLSVDYLRTQDFAMRPLQWLKLISKN
RGTVSVAPPFGYELCQRRVNEKDLAELDLSCWRVAGIGAEPISAEQLHQF
AECFRQVNFDNKTFMPCYGLAENALAVSFSDEASGVVVNEVDRDILEYQG
KAVAPGAETRAVSTFVNCGKALPEHGIEIRNEAGMPVAERVVGHICISGP
SLMSGYFGDQVSQDEIAATGWLDTGDLGYLLDGYLYVTGRIKDLIIIRGR
NIWPQDIEYIAEQEPEIHSGDAIAFVTAQEKIILQIQCRISDEERRGQLI
HALAARIQSEFGVTAAIDLLPPHSIPRTSSGKPARAEAKKRYQKAYAASL
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 chain3pbk Chain B Residue 585 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pbk Structural and Functional Studies of Fatty Acyl Adenylate Ligases from E. coli and L. pneumophila.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F236 A308 E309 P310 C336 Y337 G338 L339 A340 L344 D445 V456 R459 K551
Binding residue
(residue number reindexed from 1)		F217 A289 E290 P291 C317 Y318 G319 L320 A321 L325 D426 V437 R440 K532
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T184 N204 H229 A340 E341 I465 N470 K551
Catalytic site (residue number reindexed from 1) T165 N185 H210 A321 E322 I446 N451 K532
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016877 ligase activity, forming carbon-sulfur bonds
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:3pbk, PDBe:3pbk, PDBj:3pbk
PDBsum3pbk
PubMed21185305
UniProtA0A0H2VDD9

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