Structure of PDB 7smz Chain A Binding Site BS02

Receptor Information
>7smz Chain A (length=395) Species: 1348799 (Mycobacterium marinum ATCC BAA-535) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKPDVDLTDGNFYASRQAREAYRWMRANQPVFRDRNGLAAASTYQAVIDA
ERQPELFSNAGGIRPDQDALPMMIDMDDPAHLLRRKLVNAGFTRKRVKDK
ERSIAQLCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVLPEQREMF
LRWSDDLVTFLSSHVSQEDFQVTIDAFAAYNDFTRATIAARRAEPTDDLV
SVLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGSEQLLRNRDQ
WDLLQSDRELLPGAIEEMLRWTAPVKNMCRMLTADTEFHGTALSEGEKIM
LLFESANFDEAVFTDPEKFDIQRNPNSHLAFGFGTHFCMGNQLARLELSL
MTARVVQRLPDLRLADQDSRLPLRPANFVSGLESMPVVFTPSRPL
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 chain7smz Chain A Residue 502 [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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PDB7smz The Structures of the Steroid Binding CYP142 Cytochrome P450 Enzymes from Mycobacterium ulcerans and Mycobacterium marinum.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		E56 I79 H86 R90 I230 G233 G234 T237 T238 V280 R285 A335 F336 G337 F338 H341 C343 G345 A349
Binding residue
(residue number reindexed from 1)		E51 I74 H81 R85 I225 G228 G229 T232 T233 V275 R280 A330 F331 G332 F333 H336 C338 G340 A344
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7smz, PDBe:7smz, PDBj:7smz
PDBsum7smz
PubMed35881654
UniProtB2HI07

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