Structure of PDB 8jgk Chain A Binding Site BS01

Receptor Information

>8jgk 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 ID

ADP

InChI

InChI=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

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

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

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

8jgk Chain A 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	8jgk Structural basis of adenine nucleotides regulation and neurodegenerative pathology in ClC-3 exchanger.
Resolution	4.04 Å
Binding residue (original residue number in PDB)	R659 P660 P665 L667 Y689 N690 T796 K798
Binding residue (residue number reindexed from 1)	R559 P560 P565 L567 Y589 N590 T675 K677
Annotation score	4

External links

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

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