Structure of PDB 7rm7 Chain A Binding Site BS01

Receptor Information
>7rm7 Chain A (length=222) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHSSGLVPRGSHMISKINGKLFADMIIQGAQNLSNNADLVDSLNVYP
VPDGDTGTNMNLTMTSGREEVENNLSKNIGELGKTFSKGLLMGARGNSGV
ILSQLFRGFCKNIESESEINSKLLAESFQAGVETAYKAVMKPVEGTILTV
AKDAAQAAIEKANNTEDCIELMEYIIVKANESLENTPNLLAVLKEVGVVD
SGGKGLLCVYEGFLKALKGEKV
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 chain7rm7 Chain A Residue 302 [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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PDB7rm7 The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with ADP to 1.025 Angstrom resolution
Resolution1.025 Å
Binding residue
(original residue number in PDB)		N32 Y34 P35 D38 D40 T41 G81 N82 S83 I86 V128 T131 I132 L133 D185 G187
Binding residue
(residue number reindexed from 1)		N47 Y49 P50 D53 D55 T56 G96 N97 S98 I101 V143 T146 I147 L148 D200 G202
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:7rm7, PDBe:7rm7, PDBj:7rm7
PDBsum7rm7
PubMed
UniProtQ2FZ58|Y1193_STAA8 Uncharacterized protein SAOUHSC_01193 (Gene Name=SAOUHSC_01193)

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