Structure of PDB 1vb6 Chain A Binding Site BS01

Receptor Information
>1vb6 Chain A (length=114) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIFFPALEQNMMGAVLINENDEVMFFNPAAEKLWGYKREEVIGNNIDMLI
PRDLRPAHPEYIRHNREGGKARVEGMSRELQLEKKDGSKIWTRFALSKVS
AEGKVYYLALVRDA
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 chain1vb6 Chain A Residue 1140 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1vb6 Structure of oxygen-bound form of a Heme PAS domain of Ec DOS
Resolution1.56 Å
Binding residue
(original residue number in PDB)		I65 I69 P70 L73 H77 Y80 N84 V92 G94 M95 L101 F113 L115 Y126
Binding residue
(residue number reindexed from 1)		I46 I50 P51 L54 H58 Y61 N65 V73 G75 M76 L82 F94 L96 Y107
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.52: cyclic-guanylate-specific phosphodiesterase.
External links
PDB RCSB:1vb6, PDBe:1vb6, PDBj:1vb6
PDBsum1vb6
PubMed
UniProtP76129|DOSP_ECOLI Oxygen sensor protein DosP (Gene Name=dosP)

[Back to BioLiP]