Structure of PDB 7oiw Chain A Binding Site BS02

Receptor Information
>7oiw Chain A (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]
YPYSADEVLHKAKSYLSADEYEYVLKSYHIAYEAHKGQFRKNGLPYIMHP
IQVAGILTEMRLDGPTIVAGFLHDVIEDTPYTFEDVKEMFNEEVARIVDG
VTKLKHRKLFIAIAKDVRVILVKLADRLHNMRTLKAMPREKQIRISRETL
EIYAPLAHHLGINTIKWELEDTALRYIDNVQYFRIVNLMKKKRSEREAYI
ETAIDRIRTEMDRMNIEGDINGRPKHIYSIYRKMMKQKKQFDQIFDLLAI
RVIVNSINDCYAILGLVHTLWKPMPGRFKDYIAMPKQNLYQSLHTTVVGP
NGDPLEIQIRTFDMHEIAEHGVAAHWA
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 A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7oiw Structure of S. aureus Rel catalytic domains in complex with pppGpp
Resolution2.63 Å
Binding residue
(original residue number in PDB)		N188 K250 H251 S254 K258 R302 K304 K311 N313 Y315 Q333 A343
Binding residue
(residue number reindexed from 1)		N163 K225 H226 S229 K233 R277 K279 K286 N288 Y290 Q308 A318
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)

[Back to BioLiP]