Structure of PDB 2w3h Chain B Binding Site BS01

Receptor Information
>2w3h Chain B (length=144) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDLEATLRAIVHSATSLVDARYGAMEVHDRQHRVLHFVYEGIDEETVRRI
GHLPKGLGVIGLLIEDPKPLRLDDVSAHPASIGFPPYHPPMRTFLGVPVR
VRDESFGTLYLTDKTNGQPFSDDDEVLVQALAAAAGIAVANARL
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 chain2w3h 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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PDB2w3h Structural Insight Into the Heme-Based Redox Sensing by Doss from Mycobacterium Tuberculosis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)
G84 F98 Y100 I103 I111 H113 L114 P115 K116 G117 L118 G119 S142 I143 F145 P146 H149 M152 T173
Binding residue
(residue number reindexed from 1)
G23 F37 Y39 I42 I50 H52 L53 P54 K55 G56 L57 G58 S81 I82 F84 P85 H88 M91 T112
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:2w3h, PDBe:2w3h, PDBj:2w3h
PDBsum2w3h
PubMed19276084
UniProtP9WGK3|DEVS_MYCTU Oxygen sensor histidine kinase response regulator DevS/DosS (Gene Name=devS)

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