Structure of PDB 4apy Chain A Binding Site BS01

Receptor Information
>4apy Chain A (length=414) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTPNIPSDFDFLDATLNLERLPVEELAELRKSEPIHWVDVPGGTGGFGDK
GYWLVTKHADVKEVSRRSDVFGSSPDGAIPVWPQDMTREAVDLQRAVLLN
MDAPQHTRLRKIISRGFTPRAIGRLEDELRSRAQKIAQTAAAQGAGDFVE
QVSCELPLQAIAELLGVPQDDRDKLFRWSNEMTAGEDPEYADVDPAMSSF
ELISYAMKMAEERAVNPTEDIVTKLIEADIDGEKLSDDEFGFFVVMLAVA
GNETTRNSITHGMIAFAQNPDQWELYKKERPETAADEIVRWATPVSAFQR
TALEDVELGGVQIKKGQRVVMSYRSANFDEEVFEDPHTFNILRSPNPHVG
FGGTGAHYCIGANLARMTINLIFNAIADNMPDLKPIGAPERLKSGWLNGI
KHWQVDYTGAGKAS
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 chain4apy Chain A Residue 1418 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4apy A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L99 L100 H107 R111 A251 G252 T255 T256 P295 F299 R301 Y324 G351 F352 G353 H358 C360 G362 A366
Binding residue
(residue number reindexed from 1)		L98 L99 H106 R110 A250 G251 T254 T255 P294 F298 R300 Y323 G350 F351 G352 H357 C359 G361 A365
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A185 A251 E254 T255 T256 C360 I361 G362 T369 L398
Catalytic site (residue number reindexed from 1) A184 A250 E253 T254 T255 C359 I360 G361 T368 L397
Enzyme Commision number 1.14.15.29: cholest-4-en-3-one 26-monooxygenase [(25S)-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:4apy, PDBe:4apy, PDBj:4apy
PDBsum4apy
PubMed23489718
UniProtA0R4Y3|CP125_MYCS2 Steroid C26-monooxygenase (Gene Name=cyp125)

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