Structure of PDB 3jd8 Chain A Binding Site BS01

Receptor Information
>3jd8 Chain A (length=1133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSCVWYGECGIAYGDKRYNCEYSGPPKPLPKDGYDLVQELCPGFFFGNVS
LCCDVRQLQTLKDNLQLPLQFLSRCPSCFYNLLNLFCELTCSPRQSQFLN
VTATEDYVDPVTNQTKTNVKELQYYVGQSFANAMYNACRDVEAPSSNDKA
LGLLCGKDADACNATNWIEYMFNKDNGQAPFTITPVFSDFPVHGMEPMNN
ATKGCDESVDEVTAPCSCQDCSIVCGPKPQPPPPPAPWTILGLDAMYVIM
WITYMAFLLVFFGAFFAFEGCLRRLFTRWGSFCVRNPGCVIFFSLVFITA
CSSGLVFVRVTTNPVDLWSAPSSQARLEKEYFDQHFGPFFRTEQLIIRAP
LTDKHIYQPYPSGADVPFGPPLDIQILHQVLDLQIAIENITASYDNETVT
LQDICLAPLSPYNTNCTILSVLNYFQNSHSVLDHKKGDDFFVYADYHTHF
LYCVRAPASLNDTSLLHDPCLGTFGGPVFPWLVLGGYDDQNYNNATALVI
TFPVNNYYNDTEKLQRAQAWEKEFINFVKNYKNPNLTISFTAERSIEDEL
NRESDSDVFTVVISYAIMFLYISLALGHMKSCRRLLVDSKVSLGIAGILI
VLSSVACSLGVFSYIGLPLTLIVIEVIPFLVLAVGVDNIFILVQAYQRDE
RLQGETLDQQLGRVLGEVAPSMFLSSFSETVAFFLGALSVMPAVHTFSLF
AGLAVFIDFAEDGTSVQASESCLFRFFKNSYSPLLLKDWMRPIVIAIFVG
VLSFSIAVLNKVDIGLDQSLSMPDDSYMVDYFKSISQYLHAGPPVYFVLE
EGHDYTSSKGQNMVCGGMGCNNDSLVQQIFNAAQLDNYTRIGFAPSSWID
DYFDWVKPQSSCCRVPEGKQRPQGGDFMRFLPMFLSDNPNPKCGKGGHAA
YSSAVNILLGHGTRVGATYFMTYHTVLQTSADFIDALKKARLIASNVTET
MGINGSAYRVFPYSVFYVFYEQYLTIIDDTIFNLGVSLGAIFLVTMVLLG
CELWSAVIMCATIAMVLVNMFGVMWLWGISLNAVSLVNLVMSCGISVEFC
SHITRAFTVSMKGSRVERAEEALAHMGSSVFSGITLTKFGGIVVLAFAKS
QIFQIFYFRMYLAMVLLGATHGLIFLPVLLSYI
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain3jd8 Chain A Residue 1325 [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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PDB3jd8 The structure of Niemann-Pick C1 protein
Resolution4.43 Å
Binding residue
(original residue number in PDB)		N41 Q79 N86 P90 F108 T112 L176 Y192 M193 A201 P202 F203
Binding residue
(residue number reindexed from 1)		N19 Q57 N64 P68 F86 T90 L154 Y170 M171 A179 P180 F181
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005319 lipid transporter activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3jd8, PDBe:3jd8, PDBj:3jd8
PDBsum3jd8
PubMed
UniProtO15118|NPC1_HUMAN NPC intracellular cholesterol transporter 1 (Gene Name=NPC1)

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