Structure of PDB 7shn Chain B Binding Site BS01

Receptor Information
>7shn Chain B (length=607) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNRVFLQRLLWLLRLLFPRVLCRETGLLALHSAALVSRTFLSVYVARLDG
RLARCIVRKDPRAFGWQLLQWLLIALPATFVNSAIRYLEGQLALSFRSRL
VAHAYRLYFSQQTYYRVSNMDGRLRNPDQSLTEDVVAFAASVAHLYSNLT
KPLLDVAVTSYTLLRAARSRGAGTAWPSAIAGLVVFLTANVLRAFSPKFG
ELVAEEARRKGELRYMHSRVVANSEEIAFYGGHEVELALLQRSYQDLASQ
INLILLERLWYVMLEQFLMKYVWSASGLLMVAVPIITATGKKAALEKKEE
ELVSERTEAFTIARNLLTAAADAIERIMSSYKEVTELAGYTARVHEMFQV
FEDVQRCHFKRKIRGQVVDVEQGIICENIPIVTPSGEVVVASLNIRVEEG
MHLLITGPNGCGKSSLFRILGGLWPTYGGVLYKPPPQRMFYIPQRPYMSV
GSLRDQVIYPDSVEDMQRKGYSEQDLEAILDVVHLHHILQREGGWEAMCD
WKDVLSGGEKQRIGMARMFYHRPKYALLDQCTSAVSIDVEGKIFQAAKDA
GIALLSITHRPSLWKYHTHLLQFDGEGGWKFEKLDSAAAAAAAAAAAAAA
AAAAAAA
Ligand information
Ligand ID3VV
InChIInChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKeyXDUHQPOXLUAVEE-BPMMELMSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=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
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCC=CCCCCCCCC(=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
OpenEye OEToolkits 1.9.2CCCCCCCC/C=C\CCCCCCCC(=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 3.385CCCCCCCCC=CCCCCCCCC(=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
FormulaC39 H68 N7 O17 P3 S
NameS-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name);
oleoyl-CoA
ChEMBL
DrugBank
ZINC
PDB chain7shn Chain B Residue 801 [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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PDB7shn Structural basis of acyl-CoA transport across the peroxisomal membrane by human ABCD1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L229 A232 M335 W339 M346 P350 E380 A388 R389 L392 A396
Binding residue
(residue number reindexed from 1)		L163 A166 M269 W273 M280 P284 E305 A313 R314 L317 A321
Annotation score3
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7shn, PDBe:7shn, PDBj:7shn
PDBsum7shn
PubMed34754073
UniProtP33897|ABCD1_HUMAN ATP-binding cassette sub-family D member 1 (Gene Name=ABCD1)

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