Structure of PDB 8jgj Chain B Binding Site BS01

Receptor Information

>8jgj Chain B (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 ID

ATP

InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

ZKHQWZAMYRWXGA-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C10 H16 N5 O13 P3

Name

ADENOSINE-5'-TRIPHOSPHATE

PDB chain

8jgj Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8jgj Structural basis of adenine nucleotides regulation and neurodegenerative pathology in ClC-3 exchanger.
Resolution	3.3 Å
Binding residue (original residue number in PDB)	H89 A668 Y689 N690 G691 I794 T796 K798 D799 R802
Binding residue (residue number reindexed from 1)	H9 A568 Y589 N590 G591 I673 T675 K677 D678 R681
Annotation score	4

External links

PDB	RCSB:8jgj, PDBe:8jgj, PDBj:8jgj
PDBsum	8jgj
PubMed	39107281
UniProt	P51791\|CLCN3_MOUSE H(+)/Cl(-) exchange transporter 3 (Gene Name=Clcn3)

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