Structure of PDB 2hru Chain A Binding Site BS03

Receptor Information
>2hru Chain A (length=581) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLRYLNILKEKLGREPTFVELQAFSVMWSEHCGYSHTKKYIRRLPKTGFE
GNAGVVNLDDYYSVAFKIESANHPSAIEPYNGAATGVGGIIRDVLAMGAR
PTAIFDSLHMSRIIDGIIEGIADYGNSIGVPTVGGELRISSLYAHNPLVN
VLAAGVVRNDMLVDSKASRPGQVIVIFGGATGRDGIVGDPFAEKMLIEAF
LEMVEEGLVEGAQDLGAGGVLSATSELVAKGNLGAIVHLDRVPLREPDME
PWEILISESQERMAVVTSPQKASRILEIARKHLLFGDVVAEVIEEPVYRV
MYRNDLVMEVPVQLLANAPEEDIVEYTPGKIPEFKRVEFEEVNAREVFEQ
YDHMVGTDTVVPPGFGAAVMRIKRDGGYSLVTHSRADLALQDTYWGTLIA
VLESVRKTLSVGAEPLAITNCVNYGDPDVDPVGLSAMMTALKNACEFSGV
PVASGNASLYNTYQGKPIPPTLVVGMLGKVNPQKVAKPKPSKVFAVGWND
FELEREKELWRAIRKLSEEGAFILSSSQLLTRTHVETFREYGLKIEVKLP
EVRPAHQMVLVFSERTPVVDVPVKEIGTLSR
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 chain2hru Chain A Residue 2005 [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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PDB2hru Complexed Structures of Formylglycinamide Ribonucleotide Amidotransferase from Thermotoga maritima Describe a Novel ATP Binding Protein Superfamily
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y35 I42 E51 N53 K68 D94 N442 S476 G477 N478
Binding residue
(residue number reindexed from 1)		Y34 I41 E50 N52 K67 D93 N420 S454 G455 N456
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:2hru, PDBe:2hru, PDBj:2hru
PDBsum2hru
PubMed17154526
UniProtQ9X0X3|PURL_THEMA Phosphoribosylformylglycinamidine synthase subunit PurL (Gene Name=purL)

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