Structure of PDB 8jgl Chain A Binding Site BS01

Receptor Information
>8jgl Chain A (length=684) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVGTYDDFHTIDWVREKCKDRERHRRINSKKKESAWEMTKSLYDAWSGWL
VVTLTGLASGALAGLIDIAADWMTDLKEGICLSALWYNHEQCCWGSKCPQ
WKTWAELIIGQAEGPGSYIMNYIMYIFWALSFAFLAVSLVKVFAPYACGS
GIPEIKTILSGFIIRGYLGKWTLMIKTITLVLAVASGLSLGKEGPLVHVA
CCCGNIFSYLFPKYSTNEAKKREVLSAASAAGVSVAFGAPIGGVLFSLEE
VSYYFPLKTLWRSFFAALVAAFVLRSINPFGNSRLVLFYVEYHTPWYLFE
LFPFILLGVFGGLWGAFFIRANIAWCRRRKSTKFGKYPVLEVIIVAAITA
VIAFPNPYTRLNTSELIKELFTDCGPLESSSLCDYRIPDRPAGVGVYSAI
WQLCLALIFKIIMTVFTFGIKVPSGLFIPSMAIGAIAGRIVGIAVEQLAY
YHHDWFIFKEWCEVGADCITPGLYAMVGAAACLGGVTRMTVSLVVIVFEL
TGGLEYIVPLMAAVMTSKWVGDAFGREGIYEAHIRLNGYPFLDAKEEFTH
TTLAADVMRPRRSDPPLAVLTQDNMTVDDIENMINETSYNGFPVIMSKES
QRLVGFALRRDLTIAIESARKKVCFAQLKLRSILDMSPFTVTDHTPMEIV
VDIFRKLGLRQCLVTHNGRLLGIITKKDILRHMA
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain8jgl Chain A Residue 901 [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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PDB8jgl Structural basis of adenine nucleotides regulation and neurodegenerative pathology in ClC-3 exchanger.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		L667 A668 Y689 G691 R781 I794 T796 D799
Binding residue
(residue number reindexed from 1)		L567 A568 Y589 G591 R660 I673 T675 D678
Annotation score4
External links
PDB RCSB:8jgl, PDBe:8jgl, PDBj:8jgl
PDBsum8jgl
PubMed39107281
UniProtP51791|CLCN3_MOUSE H(+)/Cl(-) exchange transporter 3 (Gene Name=Clcn3)

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