Structure of PDB 8xqw Chain E Binding Site BS01

Receptor Information
>8xqw Chain E (length=868) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTAERFITDAKELNATGSGLPIIDGPDWEEQHWAALKAMSAGRPVALPT
PHAKFGPEDLQRIAASGPRLEDLTLEHAERLAGPGQLPTAPDGVALAFRY
IPRSVLGDFRQEVEPDWRSLPAMSPAELYAGLRARNWTSAHYDPAAEPWR
LQVFSCDYKHTGVTGWPGYRVVVTSRGGRRRWVDLAEEGELVQLTEQAPP
ASPADIGYSHVFAQLYQAYEPRYSPEALAALYGSSSSKGKAAAAAAAQHD
TPALRHLDVSYHGTGSAVAPGSGTAFLMQPSWDAVTGAIRWGLERSGLPE
LRALRDSLLPEEARKEGLTGVEFRDVAGLGPILNEVVEVVEFLKDPGTFS
KLGARPPKGILLEGDPGTGKTLLAKALAGEAMVPFYQMSGTEFTEGIVGL
GAARVRDLFKRARATAPCVIFVDEIDALGLRRAENDSAKTNEEREQTLNQ
LLTEMDGFTPDTGVVFLGATNRADLLDPALMRPGRFDRKIRMPKPDTEGR
LEILKLHLRNKQVAPDVDLLQLARDLPGLVGADLANIVNEAAMTAVRSGR
QQLTARDIYAGVDRFTQGEVRPSLPTAHKLPVLCFAAKEIGIALVAGELR
DRYGRVELVERVSIQPKGRAYSRTMFQRGTDEEYQLMTRGRLLDRIRLAL
AGGFAVRTALGEETNFTAADIKRATRMAKKYVFYYGFSEAGGAGITTWAN
QPYSGDFVIGQQRARKVVSTDAMDAFADWPTVSEDFRFDAPSPSDVTWHR
YTDEVRRVLKGCSEDVLGILAERQEAMWAGIKALSDRKELLGSELRDIFD
AHPAATSRDRDARAELAAAKLDMTIFTEGANSRWPYGIEWLDDAYPKPYW
VQQQEAEAAEAQAKQPAA
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 E Residue 1001 [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)		P478 G479 T480 G481 K482 T483 H619
Binding residue
(residue number reindexed from 1)		P366 G367 T368 G369 K370 T371 H507
Annotation score4
External links