Structure of PDB 2hry Chain A Binding Site BS02

Receptor Information
>2hry Chain A (length=575) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLRYLNILKEKLGREPTFVELQAFSVMWSEHCGYSHTKKYIRRLPKTGVV
NLDDYYSVAFKIESANHPSAIEPYNGAATGVGGIIRDVLAMGARPTAIFD
SLHMSRIIDGIIEGIADYGNSIGVPTVGGELRISSLYAHNPLVNVLAAGV
VRNDMLVDSKASRPGQVIVIFGGATGRDGIVGDPFAEKMLIEAFLEMVEE
GLVEGAQDLGAGGVLSATSELVAKGNLGAIVHLDRVPLREPDMEPWEILI
SESQERMAVVTSPQKASRILEIARKHLLFGDVVAEVIEEPVYRVMYRNDL
VMEVPVQLLANAPEEDIVEYTPGKIPEFKRVEFEEVNAREVFEQYDHMVG
TDTVVPPGFGAAVMRIKRDGGYSLVTHSRADLALQDTYWGTLIAVLESVR
KTLSVGAEPLAITNCVNYGDPDVDPVGLSAMMTALKNACEFSGVPVASGN
ASLYNTYQGKPIPPTLVVGMLGKVNPQKVAKPKPSKVFAVGWNDFELERE
KELWRAIRKLSEEGAFILSSSQLLTRTHVETFREYGLKIEVKLPEVRPAH
QMVLVFSERTPVVDVPVKEIGTLSR
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain2hry Chain A Residue 900 [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]
PDB2hry 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)		H32 Y35 I42 K68 E70 D94 G238 A239 N442 S476 G477 N478
Binding residue
(residue number reindexed from 1)		H31 Y34 I41 K61 E63 D87 G210 A211 N414 S448 G449 N450
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2hry, PDBe:2hry, PDBj:2hry
PDBsum2hry
PubMed17154526
UniProtQ9X0X3|PURL_THEMA Phosphoribosylformylglycinamidine synthase subunit PurL (Gene Name=purL)

[Back to BioLiP]