Structure of PDB 2vzw Chain A Binding Site BS01

Receptor Information

>2vzw Chain A (length=146) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GKLDATLRAIVHTAAELVDARYGALGVRGYDHRLVEFVYEGIDEETRHLI
GSLPEGRGVLGALIEEPKPIRLDDISRHPASVGFPLHHPPMRTFLGVPVR
IRDEVFGNLYLTEKADGQPFSDDDEVLVQALAAAAGIAVDNARLFE

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 A Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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)	Y81 E99 R106 I109 S111 L112 P113 E114 G115 G117 S140 V141 F143 H147 M150 F153 Y169
Binding residue (residue number reindexed from 1)	Y22 E40 R47 I50 S52 L53 P54 E55 G56 G58 S81 V82 F84 H88 M91 F94 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)

[Back to BioLiP]