Structure of PDB 7r8q Chain A Binding Site BS01

Receptor Information
>7r8q Chain A (length=387) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLTLSDLYDKDVVYTSRPSYISNPWLKPDEHQSNFLTGRELLIANQLPVI
VHEASATDKLHQLFQVIGKEVPNSIYTFNNQQSYENLIKQLAHKENKKIY
FQYIHDETILNQQYYALDKTLFVALNNKARIPEWTNGKFLPKRKVVKIEQ
FENEIKNWEFPLVIKPGDDLPTAGGYGVMICYHDADLQKAITRIKEATAE
TNSLIIEQKIEEKANYCVQFAYSESLGIQYLGAATQLTDKYGFYNGNENT
TNVPEHVIEAGRQIMENGVNQGFFGVAGFDLLVDEDDNVYAIDLNFRQNG
STSMLLLANELNSGYQKFYSYHSKGDNTHFFNTILKYVKEGSLYPLSYYD
GDWYGEDKVKSRFGCIWHGDSKETVLENERAFLAELE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7r8q Chain A Residue 402 [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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PDB7r8q Discovery of an ʟ-amino acid ligase implicated in Staphylococcal sulfur amino acid metabolism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K136 V171 K173 G182 G183 V186 I188 E215 Q216 K217 I218 N223 T246 G250 L290 I300 D301
Binding residue
(residue number reindexed from 1)		K128 V163 K165 G174 G175 V178 I180 E207 Q208 K209 I210 N215 T238 G242 L282 I292 D293
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0034026 L-amino-acid alpha-ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0000096 sulfur amino acid metabolic process
GO:0006555 methionine metabolic process
GO:1901605 alpha-amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7r8q, PDBe:7r8q, PDBj:7r8q
PDBsum7r8q
PubMed35988643
UniProtQ2FWC5|LDMS_STAA8 L-aspartate--L-methionine ligase (Gene Name=SAOUHSC_02373)

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