Structure of PDB 6ple Chain B Binding Site BS02

Receptor Information
>6ple Chain B (length=96) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVVKINAIEVPAGAGPELEKRFAHSAHAVENSPGFLGFQLLRPVKGEERY
FVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLD
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain6ple Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ple Structure of aMycobacterium tuberculosisHeme-Degrading Protein, MhuD, Variant in Complex with Its Product.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N7 I9 R22 F23 T55 W66 H75 H78 P82 V83 A84
Binding residue
(residue number reindexed from 1)		N6 I8 R21 F22 T54 W65 H74 H77 P81 V82 A83
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.99.57: heme oxygenase (mycobilin-producing).
Gene Ontology
Molecular Function
GO:0004392 heme oxygenase (decyclizing) activity
GO:0004497 monooxygenase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0042167 heme catabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ple, PDBe:6ple, PDBj:6ple
PDBsum6ple
PubMed31638374
UniProtP9WKH3|MHUD_MYCTU Heme oxygenase (mycobilin-producing) (Gene Name=mhuD)

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