Structure of PDB 2w3g Chain B Binding Site BS01

Receptor Information
>2w3g Chain B (length=146) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDLEATLRAIVHSATSLVDARYGAMEVHDRQHRVLHFVYEGIDEETVRRI
GHLPKGLGVIGLLIEDPKPLRLDDVSAHPASIGFPPYHPPMRTFLGVPVR
VRDESFGTLYLTDKTNGQPFSDDDEVLVQALAAAAGIAVANARLYQ
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 chain2w3g Chain B 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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PDB2w3g Structural Insight Into the Heme-Based Redox Sensing by Doss from Mycobacterium Tuberculosis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F98 Y100 I103 H113 P115 K116 G117 L118 S142 I143 G144 F145 P146 H149 M152 F155 Y171
Binding residue
(residue number reindexed from 1)		F37 Y39 I42 H52 P54 K55 G56 L57 S81 I82 G83 F84 P85 H88 M91 F94 Y110
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:2w3g, PDBe:2w3g, PDBj:2w3g
PDBsum2w3g
PubMed19276084
UniProtP9WGK3|DEVS_MYCTU Oxygen sensor histidine kinase response regulator DevS/DosS (Gene Name=devS)

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