Structure of PDB 8xqw Chain A Binding Site BS01

Receptor Information
>8xqw Chain A (length=988) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWQQSFETYGGKLREVLLGQQEAAKNVAKQLDEGVTYMDWTYRSTGVDLS
AVWDPELWIRFREAVAQNEPAIFWNKLLDRVQYKENLPQAGLVGDMRISY
AKFLELLKDQRVKRLVVYGDMRTAVVEVPHPWSASVLGHPATHPFYEDSA
HNRVSMLRPNPAAPEDVTQWFCAEMPEWDMEKYRFYVDLPGDFWESGVLQ
RHLAAQRAEGAVWDPASGQYILPYRAQKKVFQVSTEVQLLDPQESWDFLG
WLLAPGRLEFYEKAACVAIALRVLGIVIAISTSKQEKKESQWERLTSSRA
REFMTKDEKTGKMRDTGVRFEDIAGMEFLVTEMREIVRMLKGDEAYKRVG
AKCPKGIIFQGPPGTGKTYLARAIAGEAEVPFFSSVGSEFVEMFAGVAAA
RVNSLFYNARKKAPAIIFIDEIDAIGRARSTLGGDPGSMERESALLAMLV
QMDGIANKTEQVLTIGATNLAQELDAALLRPGRFEVVYEVPQPGPSARMA
ILRYHAKGKPLEGDGQRLLLKTAEATQGWSAAALANLMNEAAILTVRRNV
PAISLPMVLELVEGLNWGEQAPRIPDSEAKDRLALITAAKAVAFALTPGL
EPIKSVTMWSGRRGLGPSVDFIAMEDKAAMDMHPEETELMGWRTNFKTNA
AVVGDEPLGEFAHVAGLLVPLYAGRAAEVALFGKDGASLATAQPLADCFE
IAYYCVRNSQVHPRFKSLPPLHTTMWLGRDDAGRWRRDPLAIGFDEELGY
HKLTLTLLKASWRRALRLVAQRRSAITKVAAEMLAAPEEKITGARLVEII
ESTPLDDLGGEGLDGAAAAAVVEEAGNEFLPLLKEVLGQVPGIILTGELR
LDDATLAAVSRTLMGRLDVVDLIGRNTAVEAAERVRDALLHPETRERLLA
MRRWVEGGPGAPEFPPSPLSPEQTAAMSPSGPLYGNLALNLDWWRRRQDN
VISWSAMEILMSRRQVDLYKQDADMTEGAIAKLGPPPA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8xqw Chain A Residue 1202 [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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PDB8xqw Conservation and specialization of the Ycf2-FtsHi chloroplast protein import motor in green algae.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I461 A462 M464 G502 T503 G504 K505 T506 Y507 H643
Binding residue
(residue number reindexed from 1)		I323 A324 M326 G364 T365 G366 K367 T368 Y369 H505
Annotation score4
External links