Structure of PDB 7rzk Chain A Binding Site BS01

Receptor Information
>7rzk Chain A (length=208) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMISKINGKLFADMIIQGAQNLSNNADLVDSLNVYPVPDGDTGTNMNLTM
TSGREEVENNLSKNIGELGKTFSKGLLMGARGNSGVILSQLFRGFCKNIE
SESEINSKLLAESFQAGVETAYKAVMKPVEGTILTVAKDAAQAAIEKANN
TEDCIELMEYIIVKANESLENTPNLLAVLKEVGVVDSGGKGLLCVYEGFL
KALKGEKV
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 chain7rzk Chain A Residue 301 [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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PDB7rzk Co-soak crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with ADP to 1.9 Angstrom resolution - SAD data
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N32 Y34 P35 D38 D40 T41 N44 G81 N82 S83 I86 V128 T131 I132 L133 D185 G187
Binding residue
(residue number reindexed from 1)		N33 Y35 P36 D39 D41 T42 N45 G82 N83 S84 I87 V129 T132 I133 L134 D186 G188
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004371 glycerone kinase activity
Biological Process
GO:0006071 glycerol metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7rzk, PDBe:7rzk, PDBj:7rzk
PDBsum7rzk
PubMed
UniProtQ2FZ58|Y1193_STAA8 Uncharacterized protein SAOUHSC_01193 (Gene Name=SAOUHSC_01193)

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