Structure of PDB 4zvb Chain D Binding Site BS01

Receptor Information
>4zvb Chain D (length=149) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRMKDEWTGLVEQADPPIRAKAAEIAVAHAHYLSIEFYRIVRIDPHAEEF
LSNEQVERQLKSAMERWIINVLSAQVDDVERLIQIQHTVAEVHARIGIPV
EIVEMGFRVLKKILYPVIFSSDYSAAEKLQVYHFSINSIDIAMEVMTRA
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 chain4zvb Chain D Residue 201 [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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PDB4zvb Structural analysis of an oxygen-regulated diguanylate cyclase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q64 L65 A68 M69 W72 V94 H98 I101 I103 I107 F112
Binding residue
(residue number reindexed from 1)		Q59 L60 A63 M64 W67 V89 H93 I96 I98 I102 F107
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.65: diguanylate cyclase.
Gene Ontology
Molecular Function
GO:0019825 oxygen binding
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:4zvb, PDBe:4zvb, PDBj:4zvb
PDBsum4zvb
PubMed26527135
UniProtP0AA89|DOSC_ECOLI Diguanylate cyclase DosC (Gene Name=dosC)

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