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BioLiP

Structure of PDB 4u0z Chain C Binding Site BS01

Receptor Information
>4u0z Chain C (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EARAALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSEEDK
DIIQADYLYTRALTISPYHEKALVNRDRTLPLVEEIDQRYFSIIDSKVKK
VMSIPKGNSALRRVMEETYYHHIYHTVAIEGNTLTLSEIRHILETRYAVP
GKSLEEQNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYVDPV
EAGRFRTTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEFAAL
AHYKLVYIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYHVLE
AANEGDVRPFIRFIAKCTETTLDTLLFAT
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain4u0z Chain C 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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PDB4u0z Crystal structure of the human, FIC-domain containing protein HYPE and implications for its functions.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		V316 V360 H363 D367 G368 N369 R371 R374 Y400 L403 N407
Binding residue
(residue number reindexed from 1)		V212 V256 H259 D263 G264 N265 R267 R270 Y296 L299 N303
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
3.1.4.-
External links
PDB RCSB:4u0z, PDBe:4u0z, PDBj:4u0z
PDBsum4u0z
PubMed25435325
UniProtQ9BVA6|FICD_HUMAN Protein adenylyltransferase FICD (Gene Name=FICD)

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