Structure of PDB 2vzw Chain B Binding Site BS01

Receptor Information

>2vzw Chain B (length=149) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GKLDATLRAIVHTAAELVDARYGALGVRGYDHRLVEFVYEGIDEETRHLI
GSLPEGRGVLGALIEEPKPIRLDDISRHPASVGFPLHHPPMRTFLGVPVR
IRDEVFGNLYLTEKADGQPFSDDDEVLVQALAAAAGIAVDNARLFEESR

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

PDB chain

2vzw Chain B Residue 1209 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2vzw 2.3 A X-Ray Structure of the Heme-Bound Gaf Domain of Sensory Histidine Kinase Dost of Mycobacterium Tuberculosis.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	F96 R106 I109 S111 P113 E114 G115 G117 V118 S140 V141 F143 P144 H147 M150 Y169
Binding residue (residue number reindexed from 1)	F37 R47 I50 S52 P54 E55 G56 G58 V59 S81 V82 F84 P85 H88 M91 Y110
Annotation score	4

Enzymatic activity

Enzyme Commision number

2.7.13.3: histidine kinase.

External links

PDB	RCSB:2vzw, PDBe:2vzw, PDBj:2vzw
PDBsum	2vzw
PubMed	18980385
UniProt	P9WGK1\|DOST_MYCTU Oxygen sensor histidine kinase response regulator DosT (Gene Name=dosT)

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