Structure of PDB 6i7k Chain A Binding Site BS01

Receptor Information
>6i7k Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEARAALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSEE
DKDIIQADYLYTRALTISPYHEKALVNRDRTLPLVEEIDQRYFSIIDSKV
KKVMSIPKGNSALRRVMEETYYHHIYHTVAIEGNTLTLSEIRHILETRYA
VPGKSDEEQNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYVD
PVEAGRFRTTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEFA
ALAHYKLVYIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYHV
LEAANEGDVRPFIRFIAKCTETTLDTLLFATTE
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 chain6i7k 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

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PDB6i7k An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		E234 V316 H319 V360 H363 D367 G368 N369 G370 R371 R374 Y399 Y400 N407
Binding residue
(residue number reindexed from 1)		E132 V214 H217 V258 H261 D265 G266 N267 G268 R269 R272 Y297 Y298 N305
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
3.1.4.-
External links
PDB RCSB:6i7k, PDBe:6i7k, PDBj:6i7k
PDBsum6i7k
PubMed31531998
UniProtQ9BVA6|FICD_HUMAN Protein adenylyltransferase FICD (Gene Name=FICD)

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