Structure of PDB 9cc3 Chain B Binding Site BS01

Receptor Information
>9cc3 Chain B (length=544) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQEQLKIIKKELGLEKDDKDAIEEKFRERLKELVVPKHVMDVVDEELSKL
GLLDNHSSEFNVTRNYLDWLTSIPWGKYSNENLDLARAQAVLEEDHYGME
DVKKRILEFIAVSQLRGSTQGKILCFYGPPGVGKTSIARSIARALNREYF
RFSVGGMTDVAEIKGHRRTYVGAMPGKIIQCLKKTKTENPLILIDEVDKI
GRGDPSSALLELLDPEQNANFLDHYLDVPVDLSKVLFICTANVTDTIPEP
LRDRMEMINVSGYVAQEKLAIAERYLVPQARALCGLDESKAKLSSDVLTL
LIKQYCRESGVRNLQKQVEKVLRKSAYKIVSGEAESVEVTPENLQDFVGK
PVFTVERMYDVTPPGVVMGLAWTAMGGSTLFVETSLRRPQKDGSLEVTGQ
LGEVMKESARIAYTFARAFLMQHAPANDYLVTSHIHLHVPEGATPKDGPS
AGCTIVTALLSLAMGRPVRQNLAMTGEVSLTGKILPVGGIKEKTIAAKRA
GVTCIVLPAENKKDFYDLAAFITEGLEVHFVEHYREIFDIAFPD
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 chain9cc3 Chain B Residue 1001 [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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PDB9cc3 Structural and mechanistic studies on human LONP1 redefine the hand-over-hand translocation mechanism.
Resolution3.23 Å
Binding residue
(original residue number in PDB)		Y492 G526 V527 G528 K529 T530 S531 Y661 I669 R710
Binding residue
(residue number reindexed from 1)		Y97 G131 V132 G133 K134 T135 S136 Y263 I271 R312
Annotation score4
External links
PDB RCSB:9cc3, PDBe:9cc3, PDBj:9cc3
PDBsum9cc3
PubMed38979310
UniProtP36776|LONM_HUMAN Lon protease homolog, mitochondrial (Gene Name=LONP1)

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