Structure of PDB 7x0z Chain B Binding Site BS01

Receptor Information
>7x0z Chain B (length=580) 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
ASQINLILLERLWYVMLEQFLMKYVWSASGLLMVAVPIITAVSERTEAFT
IARNLLTAAADAIERIMSSYKEVTELAGYTARVHEMFQVFEDVQRCHFKR
PVEGPLKIRGQVVDVEQGIICENIPIVTPSGEVVVASLNIRVEEGMHLLI
TGPNGCGKSSLFRILGGLWPTYGGVLYKPPPQRMFYIPQRPYMSVGSLRD
QVIYPDSVEDMQRKGYSEQDLEAILDVVHLHHILQREGGWEAMCDWKDVL
SGGEKQRIGMARMFYHRPKYALLDQCTSAVSIDVEGKIFQAAKDAGIALL
SITHRPSLWKYHTHLLQFDGEGGWKFEKLD
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 A 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)		R591 V604 S606 G607 G608 E609
Binding residue
(residue number reindexed from 1)		R486 V499 S501 G502 G503 E504
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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