Structure of PDB 4c9j Chain B Binding Site BS01

Receptor Information
>4c9j Chain B (length=267) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FAINFLMGGVSAAIAKTAASPIERVKILIQNQDEMIKQGTLDKKYSGIVD
CFKRTAKQEGLISFWRGNTANVIRYFPTQALNFAFKDKIKLMFGWFAGNL
ASGGAAGALSLLFVYSLDFARTRLAADAKSSARQFNGLTDVYKKTLKSDG
IAGLYRGFMPSVVGIVVYRGLYFGMFDSLFLLGWVVTTGASTCSYPLDTV
RRRMMMTSGQAVKYNGAIDCLKKIVASEGVGSLFKGCGANILRSVAGAGV
ISMYDQLQMILFGKKFK
Ligand information
Ligand IDCXT
InChIInChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
InChIKeyAQFATIOBERWBDY-LNQSNDDKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.385CC(C)CC(=O)O[CH]1[CH](O[CH]2C[C]3(C)[CH]4CC[CH]5C[C]4(CC[CH]3C(C2)(C(O)=O)C(O)=O)[CH](O)C5=C)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
ACDLabs 12.01O=C(O)C4(C(=O)O)C5CCC12CC(/C(=C)C1O)CCC2C5(CC(OC3OC(C(OS(=O)(=O)O)C(OS(=O)(=O)O)C3OC(=O)CC(C)C)CO)C4)C
FormulaC31 H46 O18 S2
NameCarboxyatractyloside
ChEMBL
DrugBank
ZINCZINC000098208772
PDB chain4c9j Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c9j Structures of Yeast Mitochondrial Adp/ATP Carriers Support a Domain-Based Alternating-Access Transport Mechanism
Resolution3.397 Å
Binding residue
(original residue number in PDB)		R85 N93 K97 L131 G188 Y192 R193 D238 R241
Binding residue
(residue number reindexed from 1)		R74 N82 K86 L111 G164 Y168 R169 D198 R201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005471 ATP:ADP antiporter activity
GO:0015297 antiporter activity
GO:0042802 identical protein binding
Biological Process
GO:0009061 anaerobic respiration
GO:0015886 heme transport
GO:0055085 transmembrane transport
GO:0071705 nitrogen compound transport
GO:0140021 mitochondrial ADP transmembrane transport
GO:1990544 mitochondrial ATP transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4c9j, PDBe:4c9j, PDBj:4c9j
PDBsum4c9j
PubMed24474793
UniProtP18238|ADT3_YEAST ADP,ATP carrier protein 3 (Gene Name=AAC3)

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