Structure of PDB 4u07 Chain B Binding Site BS01

Receptor Information
>4u07 Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSEEDKDII
QADYLYTRALTISPYHEKALVNRDRTLPLVEEIDQRYFSIIDSKVKKVMS
INSALRRVMEETYYHHIYHTVAIEGNTLTLSEIRHILETRYAVPGKSLEE
QNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYVDPVEAGRFR
TTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEFAALAHYKLV
YIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYHVLEAANEGD
VRPFIRFIAKCTETTLDTLLFAT
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 chain4u07 Chain B 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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PDB4u07 Crystal structure of the human, FIC-domain containing protein HYPE and implications for its functions.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		E234 V316 V360 D367 G368 N369 G370 R371 R374 Y399 Y400 L403 N407
Binding residue
(residue number reindexed from 1)		E124 V206 V250 D257 G258 N259 G260 R261 R264 Y289 Y290 L293 N297
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
3.1.4.-
External links
PDB RCSB:4u07, PDBe:4u07, PDBj:4u07
PDBsum4u07
PubMed25435325
UniProtQ9BVA6|FICD_HUMAN Protein adenylyltransferase FICD (Gene Name=FICD)

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