Structure of PDB 7vzb Chain B Binding Site BS01

Receptor Information
>7vzb Chain B (length=585) Species: 6239,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNRVFLQRLLWLLRLLFPRVLCRETGLLALHSAALVSRTFLSVYVARLDG
RLARCIVRKDPRAFGWQLLQWLLIALPATFVNSAIRYLEGQLALSFRSRL
VAHAYRLYFSQQTYYRVSNMDGRLRNPDQSLTEDVVAFAASVAHLYSNLT
KPLLDVAVTSYTLLRAARSRGAGTAWPSAIAGLVVFLTANVLRAFSPKFG
ELVAEEARRKGELRYMHSRVVANSEEIAFYGGHEVELALLQRSYQDLASQ
INLILLERLWYVMLEQFLMKYVWSASGLLMVAVPIITATGYSESDAEAVK
KAALEKKEEELVSERTEAFTIARNLLTAAADAIERIMSSYKEVTELAGYT
ARVHEMFQVFEDVRGQVVDVEQGIICENIPIVTPSGEVVVASLNIRVEEG
MHLLITGPNGCGKSSLFRILGGLWPTYGGVLYKPPPQRMFYIPQRPYMSV
GSLRDQVIYPDSVEDMQRKGYSEQDLEAILDVVHLHHILQREGGWEAMCD
WKDVLSGGEKQRIGMARMFYHRPKYALLDECTSAVSIDVEGKIFQAAKDA
GIALLSITHRPSLWKYHTHLLQFDGEGGWKFEKLD
Ligand information
Ligand IDFFI
InChIInChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
InChIKeyNDDZLVOCGALPLR-GNSUAQHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC43 H78 N7 O17 P3 S
NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanethioate;
Behenoyl-CoA;
Docosanoyl-CoA
ChEMBL
DrugBank
ZINC
PDB chain7vzb 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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PDB7vzb Structural basis of substrate recognition and translocation by human very long-chain fatty acid transporter ABCD1.
Resolution3.59 Å
Binding residue
(original residue number in PDB)		W137 R152 S213 K217
Binding residue
(residue number reindexed from 1)		W71 R86 S147 K151
Annotation score4
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:7vzb, PDBe:7vzb, PDBj:7vzb
PDBsum7vzb
PubMed35676282
UniProtO45730;
P33897|ABCD1_HUMAN ATP-binding cassette sub-family D member 1 (Gene Name=ABCD1)

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