Structure of PDB 3mzs Chain B Binding Site BS01

Receptor Information
>3mzs Chain B (length=470) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRPYSEIPSPGDNGWLNLYHFWREKGSQRIHFRHIENFQKYGPIYREKL
GNLESVYIIHPEDVAHLFKFEGSYPERYDIPPWLAYHRYYQKPIGVLFKK
SGTWKKDRVVLNTEVMAPEAIKNFIPLLNPVSQDFVSLLHKRIKQQGSGK
FVGDIKEDLFHFAFESITNVMFGERLGMLEETVNPEAQKFIDAVYKMFHT
SVPLLNVPPELYRLFRTKTWRDHVAAWDTIFNKAEKYTEIFYQDLRRKTE
FRNYPGILYCLLKSEKMLLEDVKANITEMLAGGVNTTSMTLQWHLYEMAR
SLNVQEMLREEVLNARRQAEGDISKMLQMVPLLKASIKETLRLHPISVTL
QRYPESDLVLQDYLIPAKTLVQVAIYAMGRDPAFFSSPDKFDPTRWLSKD
KDLIHFRNLGFGWGVRQCVGRRIAELEMTLFLIHILENFKVEMQHIGDVD
TIFNLILTPDKPIFLVFRPF
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 chain3mzs Chain B Residue 500 [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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PDB3mzs Structural Basis for Three-step Sequential Catalysis by the Cholesterol Side Chain Cleavage Enzyme CYP11A1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R82 R113 M284 G287 G288 T291 R357 G415 F416 R421 Q422 C423 G425
Binding residue
(residue number reindexed from 1)		R77 R108 M279 G282 G283 T286 R352 G410 F411 R416 Q417 C418 G420
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T291 F416 C423
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: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:0034650 cortisol metabolic process
GO:0042359 vitamin D metabolic process
GO:0042446 hormone biosynthetic process
GO:0071375 cellular response to peptide hormone stimulus
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mzs, PDBe:3mzs, PDBj:3mzs
PDBsum3mzs
PubMed21159775
UniProtP00189|CP11A_BOVIN Cholesterol side-chain cleavage enzyme, mitochondrial (Gene Name=CYP11A1)

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