Structure of PDB 2yoo Chain A Binding Site BS01

Receptor Information
>2yoo Chain A (length=396) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTRPDVDLVNGMFYADGGAREAYRWMRANEPVFRDRNGLAAATTYQAVLD
AERNPELFSSTGGIRPDQPGMPYMIDMDDPQHLLRRKLVNAGFTRKRVMD
KVDSIGRLCDTLIDAVCERGECDFVRDIAAPLPMAVIGDMLGVLPTERDM
LLKWSDDLVCGLSSHVDEAAIQKLMDTFAAYTEFTKDVITKRRAEPTDDL
FSVLVNSEVEGQRMSDDEIVFETLLILIGGDETTRHTLSGGTEQLLRHRD
QWDALVADVDLLPGAIEEMLRWTSPVKNMCRTLTADTVFHGTELRAGEKI
MLMFESANFDESVFGDPDNFRIDRNPNSHVAFGFGTHFCLGNQLARLELR
LMTERVLRRLPDLRLADDAPVPLRPANFVSGPESMPVVFTPSAPVL
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 chain2yoo Chain A 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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PDB2yoo A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		E56 I79 H86 R90 I141 G233 G234 T237 T238 V280 R285 A335 F336 G337 F338 H341 C343 L344 G345
Binding residue
(residue number reindexed from 1)		E52 I75 H82 R86 I137 G229 G230 T233 T234 V276 R281 A331 F332 G333 F334 H337 C339 L340 G341
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) C160 G229 E232 T233 T234 C339 L340 G341 E348 V379
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
View graph for
Biological Process
External links
PDB RCSB:2yoo, PDBe:2yoo, PDBj:2yoo
PDBsum2yoo
PubMed23489718
UniProtA0R4Q6|CP142_MYCS2 Steroid C26-monooxygenase (Gene Name=cyp142)

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