Structure of PDB 3zby Chain D Binding Site BS02

Receptor Information
>3zby Chain D (length=402) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQMLTRPDVDLVNGMFYADGGAREAYRWMRANEPVFRDRNGLAAATTYQA
VLDAERNPELFSSTGGIRPDQPGMPYMIDMDDPQHLLRRKLVNAGFTRKR
VMDKVDSIGRLCDTLIDAVCERGECDFVRDIAAPLPMAVIGDMLGVLPTE
RDMLLKWSDDLVCGLSSHVDEAAIQKLMDTFAAYTEFTKDVITKRRAEPT
DDLFSVLVNSEVEGQRMSDDEIVFETLLILIGGDETTRHTLSGGTEQLLR
HRDQWDALVADVDLLPGAIEEMLRWTSPVKNMCRTLTADTVFHGTELRAG
EKIMLMFESANFDESVFGDPDNFRIDRNPNSHVAFGFGTHFCLGNQLARL
ELRLMTERVLRRLPDLRLADDAPVPLRPANFVSGPESMPVVFTPSAPVLA
HH
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 chain3zby Chain D Residue 1402 [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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PDB3zby A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		E56 M78 I79 H86 R90 F97 G233 G234 T237 T238 V280 R285 A335 F336 G337 H341 C343 G345 A349
Binding residue
(residue number reindexed from 1)		E55 M77 I78 H85 R89 F96 G232 G233 T236 T237 V279 R284 A334 F335 G336 H340 C342 G344 A348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C164 G233 E236 T237 T238 C343 L344 G345 E352 V383
Catalytic site (residue number reindexed from 1) C163 G232 E235 T236 T237 C342 L343 G344 E351 V382
Enzyme Commision number 1.14.15.28: cholest-4-en-3-one 26-monooxygenase [(25R)-3-oxocholest-4-en-26-oate forming].
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
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:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3zby, PDBe:3zby, PDBj:3zby
PDBsum3zby
PubMed23489718
UniProtA0R4Q6|CP142_MYCS2 Steroid C26-monooxygenase (Gene Name=cyp142)

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