Structure of PDB 3na0 Chain B Binding Site BS03

Receptor Information
>3na0 Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRPFNEIPSPGDNGWLNLYHFWRETGTHKVHLHHVQNFQKYGPIYREKLG
NVESVYVIDPEDVALLFKSEGPNPERFLIPPWVAYHQYYQRPIGVLLKKS
AAWKKDRVALNQEVMAPEATKNFLPLLDAVSRDFVSVLHRRIKKAGSGNY
SGDISDDLFRFAFESITNVIFGERQGMLEEVVNPEAQRFIDAIYQMFHTS
VPMLNLPPDLFRLFRTKTWKDHVAAWDVIFSKADIYTQNFYWELRQKGSV
HHDYRGILYRLLGDSKMSFEDIKANVTEMLAGGVDTTSMTLQWHLYEMAR
NLKVQDMLRAEVLAARHQAQGDMATMLQLVPLLKASIKETLRLHPISVTL
QRYLVNDLVLRDYMIPAKTLVQVAIYALGREPTFFFDPENFDPTRWLSKD
KNITYFRNLGFGWGVRQCLGRRIAELEMTIFLINMLENFRVEIQHLSDVG
TTFNLILMPEKPISFTFWPF
Ligand information
Ligand ID2DC
InChIInChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
InChIKeyISBSSBGEYIBVTO-TYKWNDPBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CC[C@H]([C@@](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)O)O
CACTVS 3.370CC(C)CC[CH](O)[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 12.01OC(CCC(C)C)C(O)(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.370CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.0CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O
FormulaC27 H46 O3
Name(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
ChEMBLCHEMBL560194
DrugBank
ZINCZINC000030725719
PDB chain3na0 Chain B Residue 602 [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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PDB3na0 Structural basis for pregnenolone biosynthesis by the mitochondrial monooxygenase system.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F121 L140 E322 S391 Q395
Binding residue
(residue number reindexed from 1)		F77 L96 E278 S347 Q351
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T330 F455 C462
Catalytic site (residue number reindexed from 1) T286 F411 C418
Enzyme Commision number 1.14.15.6: cholesterol monooxygenase (side-chain-cleaving).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008386 cholesterol monooxygenase (side-chain-cleaving) activity
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006700 C21-steroid hormone biosynthetic process
GO:0006704 glucocorticoid biosynthetic process
GO:0008203 cholesterol metabolic process
GO:0008207 C21-steroid hormone metabolic process
GO:0016125 sterol metabolic process
GO:0034650 cortisol metabolic process
GO:0042359 vitamin D metabolic process
GO:0042446 hormone biosynthetic process
GO:0071375 cellular response to peptide hormone stimulus
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3na0, PDBe:3na0, PDBj:3na0
PDBsum3na0
PubMed21636783
UniProtP05108|CP11A_HUMAN Cholesterol side-chain cleavage enzyme, mitochondrial (Gene Name=CYP11A1)

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