Structure of PDB 4u0u Chain B Binding Site BS01

Receptor Information
>4u0u 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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4u0u 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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PDB4u0u Crystal structure of the human, FIC-domain containing protein HYPE and implications for its functions.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		V316 H319 V360 D367 G368 N369 G370 R371 Y399 Y400 N407
Binding residue
(residue number reindexed from 1)		V206 H209 V250 D257 G258 N259 G260 R261 Y289 Y290 N297
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
3.1.4.-
External links
PDB RCSB:4u0u, PDBe:4u0u, PDBj:4u0u
PDBsum4u0u
PubMed25435325
UniProtQ9BVA6|FICD_HUMAN Protein adenylyltransferase FICD (Gene Name=FICD)

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