Structure of PDB 2w3f Chain A Binding Site BS01

Receptor Information
>2w3f Chain A (length=148) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDPDLEATLRAIVHSATSLVDARYGAMEVHDRQHRVLHFVYEGIDEET
VRRIGHLPKGLGVIGLLIEDPKPLRLDDVSAHPASIGFPPYHPPMRTFLG
VPVRVRDESFGTLYLTDKTNGQPFSDDDEVLVQALAAAAGIAVANARL
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 chain2w3f Chain A Residue 500 [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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PDB2w3f Structural Insight Into the Heme-Based Redox Sensing by Doss from Mycobacterium Tuberculosis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G84 A85 F98 Y100 I103 H113 P115 K116 G119 S142 I143 G144 F145 P146 H149 M152 F155 Y171 T173
Binding residue
(residue number reindexed from 1)		G27 A28 F41 Y43 I46 H56 P58 K59 G62 S85 I86 G87 F88 P89 H92 M95 F98 Y114 T116
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:2w3f, PDBe:2w3f, PDBj:2w3f
PDBsum2w3f
PubMed19276084
UniProtP9WGK3|DEVS_MYCTU Oxygen sensor histidine kinase response regulator DevS/DosS (Gene Name=devS)

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