Structure of PDB 6c25 Chain A Binding Site BS01

Receptor Information
>6c25 Chain A (length=394) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGKNVVVLGTQWGDEGKGKIVDLLTQDAQVVVRYQGGHNAGHTLKITVLR
LIPSGMLRPNVTCYIANGVVLSPQALLSEIKELEGNGINVRERLRISLAC
PLILPYHIALDKARETHRGIGPAYEDKVARRALRVGDLFHRDRFANKLTE
LLDYHNFVLTQYFKQPAVDLESLLGESLQWAEELRPMVCDVSACLHEHRK
QGENILFEGASVINGAGFGPRYIDYVLGITKAYTTRVGGGPFPTELLDDV
GKRIAERGQEFGAVTGRPRRCGWFDAVLLKRSIELNSISGLCVTKLDVLD
GLEVLRIAVAYKDRDGNILSRPPLAADDFNDLLPVYEELPGWQESTADVT
VMSDLPANARAYLKRIEEILGIPIDMLSTGPERDSTITLRGPFL
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain6c25 Chain A Residue 500 [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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PDB6c25 Crystal structure of Adenylosuccinate synthetase from Legionella pneumophila Philadelphia 1 in complex with GDP
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G16 G18 K19 H42 K332 D334 S415 G417 P418
Binding residue
(residue number reindexed from 1)		G16 G18 K19 H42 K295 D297 S378 G380 P381
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D14 K17 G41 H42
Catalytic site (residue number reindexed from 1) D14 K17 G41 H42
Enzyme Commision number 6.3.4.4: adenylosuccinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004019 adenylosuccinate synthase activity
GO:0005525 GTP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
GO:0046040 IMP metabolic 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:6c25, PDBe:6c25, PDBj:6c25
PDBsum6c25
PubMed
UniProtQ8RNM2|PURA_LEGPN Adenylosuccinate synthetase (Gene Name=purA)

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