Structure of PDB 7x0z Chain A Binding Site BS03

Receptor Information
>7x0z Chain A (length=576) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAGMNRVFLQRLLWLLRLLFPRVLCRETGLLALHSAALVSRTFLSVYVAR
LDGRLARCIVRKDPRAFGWQLLQWLLIALPATFVNSAIRYLEGQLALSFR
SRLVAHAYRLYFSQQTYYRVSNMDGRLRNPDQSLTEDVVAFAASVAHLYS
NLTKPLLDVAVTSYTLLRAARSRGAGTAWPSAIAGLVVFLTANVLRAFSP
KFGELVAEEARRKGELRYMHSRVVANSEEIAFYGGHEVELALLQRSYQDL
ASQINLILLERLWYVMLEQFLMKYVWSASGLLMVAVPISERTEAFTIARN
LLTAAADAIERIMSSYKEVTELAGYTARVHEMFQVFEDVQRCHFKRPVEG
PLKIRGQVVDVEQGIICENIPIVTPSGEVVVASLNIRVEEGMHLLITGPN
GCGKSSLFRILGGLWPTYGGVLYKPPPQRMFYIPQRPYMSVGSLRDQVIY
PDSVEDMQRKGYSEQDLEAILDVVHLHHILQREGGWEAMCDWKDVLSGGE
KQRIGMARMFYHRPKYALLDQCTSAVSIDVEGKIFQAAKDAGIALLSITH
RPSLWKYHTHLLQFDGEGGWKFEKLD
Ligand information
Ligand IDATP
InChIInChI=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
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7x0z Chain B Residue 802 [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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PDB7x0z Structural insights into substrate recognition and translocation of human peroxisomal ABC transporter ALDP.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		V604 S606 G607 E609
Binding residue
(residue number reindexed from 1)		V495 S497 G498 E500
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.2.-
7.6.2.-
Gene Ontology
Molecular Function
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015607 ABC-type fatty-acyl-CoA transporter activity
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0019899 enzyme binding
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0043531 ADP binding
GO:0046982 protein heterodimerization activity
GO:0047617 fatty acyl-CoA hydrolase activity
GO:0052817 very long-chain fatty acyl-CoA hydrolase activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0000038 very long-chain fatty acid metabolic process
GO:0002082 regulation of oxidative phosphorylation
GO:0006635 fatty acid beta-oxidation
GO:0007031 peroxisome organization
GO:0015910 long-chain fatty acid import into peroxisome
GO:0015916 fatty-acyl-CoA transport
GO:0015919 peroxisomal membrane transport
GO:0030497 fatty acid elongation
GO:0031998 regulation of fatty acid beta-oxidation
GO:0032000 positive regulation of fatty acid beta-oxidation
GO:0036109 alpha-linolenic acid metabolic process
GO:0036113 very long-chain fatty-acyl-CoA catabolic process
GO:0042758 long-chain fatty acid catabolic process
GO:0042760 very long-chain fatty acid catabolic process
GO:0043217 myelin maintenance
GO:0043651 linoleic acid metabolic process
GO:0051900 regulation of mitochondrial depolarization
GO:0055085 transmembrane transport
GO:0055089 fatty acid homeostasis
GO:0055092 sterol homeostasis
GO:1900016 negative regulation of cytokine production involved in inflammatory response
GO:1900407 regulation of cellular response to oxidative stress
GO:1903427 negative regulation of reactive oxygen species biosynthetic process
GO:1990535 neuron projection maintenance
GO:2001280 positive regulation of unsaturated fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7x0z, PDBe:7x0z, PDBj:7x0z
PDBsum7x0z
PubMed36810450
UniProtP33897|ABCD1_HUMAN ATP-binding cassette sub-family D member 1 (Gene Name=ABCD1)

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