Structure of PDB 7oiw Chain B Binding Site BS02

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 502 [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)		N188 R248 K250 H251 S254 K258 R302 K304 K311 N313 Y315 H319 Q333 A343
Binding residue
(residue number reindexed from 1)		N164 R224 K226 H227 S230 K234 R278 K280 K287 N289 Y291 H295 Q309 A319
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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