Structure of PDB 1p9b Chain A Binding Site BS04

Receptor Information
>1p9b Chain A (length=424) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVNDKKY
ALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKA
HILFDIHQIIDSIQETKKLKEGKQIGTTKRGIGPCYSTKASRIGIRLGTL
KNFENFKNMYSKLIDHLMDLYNITEYDKEKELNLFYNYHIKLRDRIVDVI
SFMNTNLENNKKVLIEGANAAMLDIDFGTYPYVTSSCTTVGGVFSGLGIH
HKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLREKGHEYGTTTKRPR
RCGWLDIPMLLYVKCINSIDMINLTKLDVLSGLEEILLCVNFKNKKTGEL
LEKGCYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAI
EKYLKTPIVWIGVGPNRKNMIVKK
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 chain1p9b Chain A Residue 1603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p9b Crystal Structure of Fully Ligated Adenylosuccinate Synthetase from Plasmodium falciparum.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D26 G28 K29 G30 K31 G53 H54 T55 K62 T307 R313 K339 D341 G425 G427 P428
Binding residue
(residue number reindexed from 1)		D13 G15 K16 G17 K18 G40 H41 T42 K49 T294 R300 K326 D328 G412 G414 P415
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D26 K29 G53 H54 N232
Catalytic site (residue number reindexed from 1) D13 K16 G40 H41 N219
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:0006167 AMP 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:1p9b, PDBe:1p9b, PDBj:1p9b
PDBsum1p9b
PubMed14729341
UniProtQ9U8D3|PURA_PLAFA Adenylosuccinate synthetase (Gene Name=Adss)

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