Structure of PDB 4nxu Chain B Binding Site BS01

Receptor Information
>4nxu Chain B (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMSLQEKLLTYYRNRAAIPAGEQARAKQAAVDICAELRSFLRAKLPDMPL
RDMYLSGSLYDDLQVVTADHIQLIVPLVLEQNLWSCIPGEDTIMNVPGFF
LVRRENPEYFPRGSSYWDRCVVGGYLSPKTVADTFEKVVAGSINWPAIGS
LLDYVIRPAEALTLEVQYERDKHLFIDFLPSVTLGDTVLVAKPHRLAQYD
NLWRLSLRPAETARLRALDQADSGCRSLCLKILKAICKSTPALGHLTASQ
LTNVILHLAQEEADWSPDMLADRFLQALRGLISYLEAGVLPSALNPKVNL
FAELTPEEIDELGYTLYCSLSEPEVLLQ
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 chain4nxu 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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PDB4nxu Structural and functional analysis of MiD51, a dynamin receptor required for mitochondrial fission.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S187 S189 H201 Q203 K326 S340 R342 K368 A382
Binding residue
(residue number reindexed from 1)		S56 S58 H70 Q72 K192 S206 R208 K234 A248
Annotation score4
Binding affinityMOAD: Kd=2.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007005 mitochondrion organization
Cellular Component
GO:0005741 mitochondrial outer membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4nxu, PDBe:4nxu, PDBj:4nxu
PDBsum4nxu
PubMed24515348
UniProtQ9NQG6|MID51_HUMAN Mitochondrial dynamics protein MIEF1 (Gene Name=MIEF1)

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