Structure of PDB 3na0 Chain B Binding Site BS02

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3na0 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		R120 V139 R151 M323 G326 T330 I390 S391 R396 G454 F455 R460 Q461 C462 G464
Binding residue
(residue number reindexed from 1)		R76 V95 R107 M279 G282 T286 I346 S347 R352 G410 F411 R416 Q417 C418 G420
Annotation score1
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
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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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