Structure of PDB 6ds8 Chain A Binding Site BS02

Receptor Information
>6ds8 Chain A (length=99) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVVKINAIEVPAGAGPELEKRFAHSAHAVENSPGFLGFQLLRPVKGEERY
FVVTHWESDEAFQAWANGPAIAAHAGHRANPVATGASLLEFEVVLDVGG
Ligand information
Ligand IDMNH
InChIInChI=1S/C34H34N4O4.Mn/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;+6/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyUIBYYPDLEONCGQ-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
FormulaC34 H32 Mn N4 O4
NameMANGANESE PROTOPORPHYRIN IX
ChEMBL
DrugBank
ZINC
PDB chain6ds8 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ds8 Crystal structure of MhuD R26S mutant with two Manganese protoporphyrin IX bound per active site
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K5 N7 R22 F23 S26 T55 W66 P82 V83 A84 G86
Binding residue
(residue number reindexed from 1)		K4 N6 R21 F22 S25 T54 W65 P81 V82 A83 G85
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:6ds8, PDBe:6ds8, PDBj:6ds8
PDBsum6ds8
PubMed
UniProtP9WKH3|MHUD_MYCTU Heme oxygenase (mycobilin-producing) (Gene Name=mhuD)

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