Structure of PDB 3pbk Chain A Binding Site BS01

Receptor Information
>3pbk Chain A (length=555) Species: 217992 (Escherichia coli O6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMRYADFPTLVDALDYAALSSAGMNFYDRRCQLEDQLEYQTLKARAEAGA
KRLLSLNLKKGDRVALIAETSSEFVEAFFACQYAGLVAVPLAIPMGVGQR
DSWSAKLQGLLASCQPAAIITGDEWLPLVNAATHDNPELHVLSHAWFKAL
PEADVALQRPVPNDIAYLQYTSGSTRFPRGVIITHREVMANLRAISHDGI
KLRPGDRCVSWLPFYHDMGLVGFLLTPVATQLSVDYLRTQDFAMRPLQWL
KLISKNRGTVSVAPPFGYELCQRRVNEKDLAELDLSCWRVAGIGAEPISA
EQLHQFAECFRQVNFDNKTFMPCYGLAENALAVSFSDEASGVVVNEVDRD
ILEYQGKAVAPGAETRAVSTFVNCGKALPEHGIEIRNEAGMPVAERVVGH
ICISGPSLMSGYFGDQVSQDEIAATGWLDTGDLGYLLDGYLYVTGRIKDL
IIIRGRNIWPQDIEYIAEQEPEIHSGDAIAFVTAQEKIILQIQCRISDEE
RRGQLIHALAARIQSEFGVTAAIDLLPPHSIPRTSSGKPARAEAKKRYQK
AYAAS
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 A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		D230 G235 A308 E309 P310 C336 Y337 G338 L339 A340 L344 D445 V456
Binding residue
(residue number reindexed from 1)		D217 G222 A295 E296 P297 C323 Y324 G325 L326 A327 L331 D432 V443
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) T171 N191 H216 A327 E328 I452 N457 K538
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3pbk, PDBe:3pbk, PDBj:3pbk
PDBsum3pbk
PubMed21185305
UniProtA0A0H2VDD9

[Back to BioLiP]