Structure of PDB 1dj2 Chain A Binding Site BS01

Receptor Information
>1dj2 Chain A (length=429) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGSLSQVSGVLGCQWGDEGKGKLVDILAQHFDIVARCQGGANAGHTIYNS
EGKKFALHLVPSGILNEDTTCVIGNGVVVHLPGLFKEIDGLESNGVSCKG
RILVSDRAHLLFDFHQEVDGLRESELAKSFIGTTKRGIGPAYSSKVIRNG
IRVGDLRHMDTLPQKLDLLLSDAAARFQGFKYTPEMLREEVEAYKRYADR
LEPYITDTVHFINDSISQKKKVLVEGGQATMLDIDFGTYPFVTSSSPSAG
GICTGLGIAPSVVGDLIGVVKAYTTRVGSGPFPTENLGTGGDLLRLAGQE
FGTTTGRPRRCGWLDIVALKFSCQINGFASLNLTKLDVLSDLNEIQLGVA
YKRSDGTPVKSFPGDLRLLEELHVEYEVLPGWKSDISSVRNYSDLPKAAQ
QYVERIEELVGVPIHYIGIGPGRDALIYK
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 chain1dj2 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dj2 Structures of adenylosuccinate synthetase from Triticum aestivum and Arabidopsis thaliana.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G30 D31 G33 K34 G58 H59 T60 K349 D351 G432 G434 P435
Binding residue
(residue number reindexed from 1)		G16 D17 G19 K20 G44 H45 T46 K335 D337 G418 G420 P421
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D31 K34 G58 H59 Q242
Catalytic site (residue number reindexed from 1) D17 K20 G44 H45 Q228
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
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009507 chloroplast
GO:0009536 plastid
GO:0009570 chloroplast stroma
GO:0048046 apoplast

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1dj2, PDBe:1dj2, PDBj:1dj2
PDBsum1dj2
PubMed10669609
UniProtQ96529|PURA_ARATH Adenylosuccinate synthetase, chloroplastic (Gene Name=PURA)

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