Structure of PDB 4u0s Chain B Binding Site BS01

Receptor Information
>4u0s Chain B (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSEEDKDII
QADYLYTRALTISPYHEKALVNRDRTLPLVEEIDQRYFSIIDSKVKKVMS
INSALRRVMEETYYHHIYHTVAIGGNTLTLSEIRHILETRYAVPGKSLEE
QNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYVDPVEAGRFR
TTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEFAALAHYKLV
YIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYHVLEAANEGD
VRPFIRFIAKCTETTLDTLLFATT
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 chain4u0s Chain B Residue 501 [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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PDB4u0s Crystal structure of the human, FIC-domain containing protein HYPE and implications for its functions.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		H319 V360 H363 D367 G368 N369 G370 R371 Y399 Y400 L403 N407
Binding residue
(residue number reindexed from 1)		H209 V250 H253 D257 G258 N259 G260 R261 Y289 Y290 L293 N297
Annotation score4
Binding affinityMOAD: Kd=0.158uM
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
3.1.4.-
External links
PDB RCSB:4u0s, PDBe:4u0s, PDBj:4u0s
PDBsum4u0s
PubMed25435325
UniProtQ9BVA6|FICD_HUMAN Protein adenylyltransferase FICD (Gene Name=FICD)

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