Structure of PDB 4dg8 Chain A Binding Site BS01

Receptor Information
>4dg8 Chain A (length=495) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNSLLDLYAHPTVVARFSEMAALHPHREAIRDRFGSVDYRQLLDSAEQLS
DYLLEHYPQPGVCLGVYGEYSRESITCLLAILLSGHHYLYIDLKQPAAWN
AELCRQVDCRLILDCSTTPTPANGLPCVPVRHLPAAPASVARPCFAADQI
AYINFSSGTTGRPKAIACTHAGITRLCLGQSFLAFAPQMRFLVNSPLSFD
AATLEIWGALLNGGCCVLNDLGPLDPGVLRQLIGERGADSAWLTASLFNT
LVDLDPDCLGGLRQLLTGGDILSVPHVRRALLRHPRLHLVNGYGPTENTT
FTCCHVVTDDDLEEDDIPIGKAIAGTAVLLLDEHGQEIAEPDRAGEIVAF
GAGLAQGYRNDAARTRASFVELPYRGRLLRAYRTGDRARYDEQGRLRFIG
RGDGQVKLNGYRLDLPALEQRFRRQPGILDCALLVRERNGVKQLLCAWTG
KADASPQALLRQLPTWQRPHACVRVEALPLTLDRAALLRRLEEPL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4dg8 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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PDB4dg8 Structure of PA1221, a Nonribosomal Peptide Synthetase Containing Adenylation and Peptidyl Carrier Protein Domains.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G283 D284 I285 G306 Y307 G308 P309 T310 D400 F412 K421 R426
Binding residue
(residue number reindexed from 1)		G269 D270 I271 G292 Y293 G294 P295 T296 D386 F398 K407 R412
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S170 E311 K421 R426
Catalytic site (residue number reindexed from 1) S156 E297 K407 R412
Enzyme Commision number 6.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0031177 phosphopantetheine binding
Biological Process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dg8, PDBe:4dg8, PDBj:4dg8
PDBsum4dg8
PubMed22452656
UniProtQ9I4B7

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