Structure of PDB 3d54 Chain E Binding Site BS01

Receptor Information
>3d54 Chain E (length=583) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLRYLNILKEKLGREPTFVELQAFSVMWSEHCGYSHTKKYIRRLPKTGNA
GVVNLDDYYSVAFKIESHNHPSAIEPYNGAATGVGGIIRDVLAMGARPTA
IFDSLHMSRIIDGIIEGIADYGNSIGVPTVGGELRISSLYAHNPLVNVLA
AGVVRNDMLVDSKASRPGQVIVIFGGATGRDGTKLSIQVGDPFAEKMLIE
AFLEMVEEGLVEGAQDLGAGGVLSATSELVAKGNLGAIVHLDRVPLREPD
MEPWEILISESQERMAVVTSPQKASRILEIARKHLLFGDVVAEVIEEPVY
RVMYRNDLVMEVPVQLLANAPEEDIVEYTPGKIPEFKRVEFEEVNAREVF
EQYDHMVGTDTVVPPGFGAAVMRIKRDGGYSLVTHSRADLALQDTYWGTL
IAVLESVRKTLSVGAEPLAITNCVNYGDPDVDPVGLSAMMTALKNACEFS
GVPVASGNASLYNTYQGKPIPPTLVVGMLGKVNPQKVAKPKPSKVFAVGW
NDFELEREKELWRAIRKLSEEGAFILSSSQLLTRTHVETFREYGLKIEVK
LPEVRPAHQMVLVFSERTPVVDVPVKEIGTLSR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3d54 Chain E Residue 2006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3d54 Formylglycinamide ribonucleotide amidotransferase from Thermotoga maritima: structural insights into complex formation.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D107 G135 G136 E137 L138 R139 A366 F370 Y373 P385 G386 G388 K429 S548
Binding residue
(residue number reindexed from 1)		D103 G131 G132 E133 L134 R135 A346 F350 Y353 P365 G366 G368 K409 S528
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.5.3: phosphoribosylformylglycinamidine synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004642 phosphoribosylformylglycinamidine synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP 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:3d54, PDBe:3d54, PDBj:3d54
PDBsum3d54
PubMed18597481
UniProtQ9X0X3|PURL_THEMA Phosphoribosylformylglycinamidine synthase subunit PurL (Gene Name=purL)

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