Structure of PDB 2w3h Chain B Binding Site BS01
Receptor Information
>2w3h Chain B (length=144) Species:
1773
(Mycobacterium tuberculosis) [
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PDLEATLRAIVHSATSLVDARYGAMEVHDRQHRVLHFVYEGIDEETVRRI
GHLPKGLGVIGLLIEDPKPLRLDDVSAHPASIGFPPYHPPMRTFLGVPVR
VRDESFGTLYLTDKTNGQPFSDDDEVLVQALAAAAGIAVANARL
Ligand information
Ligand ID
HEM
InChI
InChI=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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
2w3h Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
2w3h
Structural Insight Into the Heme-Based Redox Sensing by Doss from Mycobacterium Tuberculosis.
Resolution
1.8 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 score
4
Enzymatic activity
Enzyme Commision number
2.7.13.3
: histidine kinase.
External links
PDB
RCSB:2w3h
,
PDBe:2w3h
,
PDBj:2w3h
PDBsum
2w3h
PubMed
19276084
UniProt
P9WGK3
|DEVS_MYCTU Oxygen sensor histidine kinase response regulator DevS/DosS (Gene Name=devS)
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