Structure of PDB 7oiw Chain B Binding Site BS01

Receptor Information
>7oiw Chain B (length=327) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYSADEVLHKAKSYLSADEYEYVLKSYHIAYEAHKGQFRKNGLPYIMHPI
QVAGILTEMRLDGPTIVAGFLHDVIEDTPYTFEDVKEMFNEEVARIVDGV
TKLKENHRKLFIAIAKDVRVILVKLADRLHNMRTLKAMPREKQIRISRET
LEIYAPLAHHLGINTIKWELEDTALRYIDNVQYFRIVNLMKKKRSEREAY
IETAIDRIRTEMDRMNIEGDINGRPKHIYSIYRKMMKQKKQFDQIFDLLA
IRVIVNSINDCYAILGLVHTLWKPMPGRFKDYIAMPKQNLYQSLHTTVVG
PNGDPLEIQIRTFDMHEIAEHGVAAHW
Ligand information
Ligand ID0O2
InChIInChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKeyKCPMACXZAITQAX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=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[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H18 N5 O20 P5
Nameguanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
ChEMBL
DrugBank
ZINCZINC000083923877
PDB chain7oiw Chain B Residue 501 [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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PDB7oiw Structure of S. aureus Rel catalytic domains in complex with pppGpp
Resolution2.63 Å
Binding residue
(original residue number in PDB)		R51 K52 N53 K148 D151 R152 N155 T158 M162 K166
Binding residue
(residue number reindexed from 1)		R39 K40 N41 K124 D127 R128 N131 T134 M138 K142
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.6.5: GTP diphosphokinase.
Gene Ontology
Biological Process
GO:0015969 guanosine tetraphosphate metabolic process

View graph for
Biological Process
External links
PDB RCSB:7oiw, PDBe:7oiw, PDBj:7oiw
PDBsum7oiw
PubMed
UniProtQ931Q4|RELA_STAAM GTP pyrophosphokinase (Gene Name=relA)

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