Structure of PDB 7wae Chain D Binding Site BS06

Receptor Information
>7wae Chain D (length=724) Species: 203124 (Trichodesmium erythraeum IMS101) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILKLQTLRGPNYWSIHRHKLVVMRLDLEDLYEKYTSDIPGFYKGLTEV
LPSLVEHLCSPGVKGGFLTRVEKGTLIGHVIEHVAIELQELAGMPVGFGR
TRETSTTGVFQVVIEYENEQAGRYAARAAVRLCQSIVDTGTYPATELQQD
LEDLKELKNQASLGPSTEAIVKEAEARGIPWTQLGARFMIQFGYGVNQKK
IQATLSNQTGILGVELACDKEGTKRILKDAGVPVPRGTVARYFDELQDAI
EYVGGYPIVIKPLDGNHGRGITIDVKNWQEAEEAYDLARKASKTKTVIVE
RYYTGKDHRVLVVNGKVVAVAERVPAHVVGNGKSTIAELIEETNRDPQRG
DGHDNILTRITVDKSALDILGKQGYSIDSIPLKGKKCFLRATANLSTGGI
AVDRTDEIHPENVWLLSRVAKIIGLDIAGIDVVTEDISQPLREVEGVIVE
VNAAPGFRMHVAPSRGLARNVAGAVMDMLFPGSKNGRIPILSVTGTNGKT
TTTRLLAHIIKQTGKVVGYTTTDGTYIGEYLAETGDNTGPQSAHLILSDP
TVEVAVLETARGGILRSGLGFSSCEVGIVLNVTADHLGIGDIDTIEQLAK
LKSVVAESVMPKGYAVLNAEDPLVAAMADRVKGQVAYFSMDPNNELLLRH
TEAGGLAAIYENGYISILKGDWTLRIEKAVNVPITMAGKAPFMIANALAA
CLAVFTQGVKIEHIRKGLSTFVAS
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain7wae Chain D Residue 1005 [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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PDB7wae Structural bases for aspartate recognition and polymerization efficiency of cyanobacterial cyanophycin synthetase.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		N497 G498 K499 T500 T501 E558 F692 N696
Binding residue
(residue number reindexed from 1)		N497 G498 K499 T500 T501 E558 F692 N696
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.29: cyanophycin synthase (L-aspartate-adding).
6.3.2.30: cyanophycin synthase (L-arginine-adding).
Gene Ontology
Molecular Function
GO:0004326 tetrahydrofolylpolyglutamate synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
GO:0071160 cyanophycin synthetase activity (L-aspartate-adding)
GO:0071161 cyanophycin synthetase activity (L-arginine-adding)
Biological Process
GO:0009058 biosynthetic process
GO:0009059 macromolecule biosynthetic process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0046901 tetrahydrofolylpolyglutamate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7wae, PDBe:7wae, PDBj:7wae
PDBsum7wae
PubMed36042318
UniProtQ113V7

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