Structure of PDB 8dgc Chain C Binding Site BS01

Receptor Information
>8dgc Chain C (length=2028) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDSLLVRTSRDGDQFHYLWAARRALRLLEPQSTLVALTIEGASTTEMGSQ
PVVEDGEELIDIAEYYGSNELATATTVRYMQLKHSTMHSDTPFPPSGLQK
TIEGFATRYKALIQKIPVETLRTKLEFWFVTNRPVSSSFSEAINDAANQH
VTRHPHDLAKLEKFTGLQGAELSIFCQLLHIEGQQDDLWSQRNILLRESA
GYLPDLDTEAPLKLKELVNRKALTESAANPSITRMDVLRALGVDETDLFP
APCRIERIENSVSRTQEATLVQRVVEAFGAPVIIHADAGVGKSIFSTHIE
EHLPTGSVSILYDCFGLGQYRNASSYRHHHRTALVQMANEMASRGLCHPL
IPNAGTGISQYMRAFLHRLSQSISILRASEPLAVLCIIIDAADNAQMAAE
EIGETRSFIKDLIREKLPDGVCLVALCRPYRRELLDPPPEALTLSLQTFN
RDETAAHLHQKFPDASESDVDEFHRLSSCNPRVQALSLSQNLPLNDTLRL
LGPNPKTVEDTIGEVLEKSIARLRDTAGISERAQIDTICSALAILRPLIP
LSVLSAISGVAGSAIKSFALDLGRPLIVSGETIQFFDEPAETWFQRRFRP
SAADLHQFITKLRPLTKDSSYAASVLPALMLEGNQLSELIELAISSQALP
ETSAVERRDIELQRLQFALKAALRTGRYQDAAKLALKAGGECAGDNRQRV
LLRDNIDLAAKFVGSNGVQELVSRNAFPDTGWPGSRNAYYAAILSEYPEL
SGEARSRLRLTMEWLTNWSQLPDDERSRQNVTDQDRAVMLIACLNIHGAE
AAARELRRWRPRKLSFDAGKIVAMQLLAHARYDELDQLAIAAGNDISLVM
GIVLEARKLHRPVAEQAIRRTWRLLKSQRVSIKDRNHANNQTIAAITGMV
EMALIQSVCTESESIQLLDRYLPKVPPYALTSEYSKERVAYVRAYALQAN
LMGSQLALSDLASTEVKKELMAEKRHGESDDLRQLKQYSGVLIPWYNLWA
KVILGKTRKADLESELSDTQKESTAIKGHSYSEHSLSSNEIANVWFDILI
EAGNVSKDDVENIIKWSQHKGNRVFTPTLHRFSSVCAEISGLGELSYHFA
ELALSLWRDEHSDAQIKADGYIDLSRSLISLDEPEAKEYFNQAIEVTNKL
GDENLSRWEAILDLAEYVAGKTQVPPEISYKLARCAELTREYVDRDKHFA
WSDTVEILAELCPSSALAIISRWRDRTFGNHRSILAWTIEHLVKKNKINA
LDALPLITFENDWHKCDLLDSVLSSCTDDKDKIMAFEVVYHYTKFNVQNI
QNLKKLDAISTSLGIEHTELKERISGLQHGHDQEWESIFKDCDLSSIDGI
SAAYEKFRNVPEFYSKETFIKKAISRVKTGKECSFITAIGAIFHWGLYDF
KYILESIPDEWTSRLSIKTTLAGLIKEYCQRFCMRIRKSRVYEIFPFSLA
SRLSGISEKEIFGITLEAIAESPEPANSDRLFSLPGLLVSKLESNEALDV
LSYALDLFDEVLKDEDGDGPWNEKLSPPTHVEDSLAGYIWARLGSPEAEM
RWQAAHAVLALCRMSRTCVIQGIFQHAINATTLPFCDRNLPFYTLHAQLW
LMIAAARVALDDGKSLIPNIGYFYHYATTDQPHVLIRHFAARTLLALHDS
DLISIPAQEENKLRNINQSTTLPVEDSYTFGIDFGPYWLKPLGRCFGVSQ
KQLEPEMLRIIRDVLGFKGSRNWDEDERNKRRYYQDRDNHHSHGSYPRVD
DYHFYLSYHAMFMTAGQLLATKPLVGEDVFQDWLRRHDISRNDHRWLADR
RDIPPKERSSWLNSSSDNRDEWLASISENVFNETLCPSPGLLTLWGRWSD
VCSDRKESIIVHSALVSPERSLSLLRALQTTKNVYDYKIPDAQLKGWIKD
IAEYCGIDEFDPWAGNVRFPIPEPASFIIDAMKLTTDKDHRVWYSPSDVE
PAMISSIWGHLSGKNDEEKSHGYRLCASIHFIKSALETFNMDLILEVDVD
RYSRNSSTRLFLFRHDGTIHTLYGNYRN
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8dgc Chain C Residue 2101 [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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PDB8dgc Prokaryotic innate immunity through pattern recognition of conserved viral proteins.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		G292 K293 S294 I295 R429 R483
Binding residue
(residue number reindexed from 1)		G291 K292 S293 I294 R428 R482
Annotation score4
External links