Structure of PDB 4uiq Chain A Binding Site BS01

Receptor Information

>4uiq Chain A (length=154) Species: 257313 (Bordetella pertussis Tohama I)

PEILALRWKDTSAHYSPHEWVAARNVVTANKAALADYFYESMLADPNAAF
FLSDQLVKTKLHASMQDWLESVYAAAPTEEYERTVAFQRKVGEVHARIDI
PVHLVTRGASALIRRICELLDRDASLSAAQAAATCRYVADVTMTAVEMMS
HAYS

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:
  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
• DrugBank: DB18267
• PDB chain: 4uiq Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uiq Identification of a Putative Allosteric Site in the Sensor Domain of Bordetella Pertussis Globin- Coupled Sensor for the Control of Biofilm Formation
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): F42 Y43 M46 A52 F55 K64 L65 S68 M69 W72 V95 V98 H99 I102 I104 L108
• Binding residue (residue number reindexed from 1): F38 Y39 M42 A48 F51 K60 L61 S64 M65 W68 V91 V94 H95 I98 I100 L104
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.65: diguanylate cyclase.

Gene Ontology

Molecular Function

• GO:0019825 oxygen binding
• GO:0020037 heme binding

External links

• PDB: RCSB:4uiq, PDBe:4uiq, PDBj:4uiq
• PDBsum: 4uiq
• UniProt: Q7VTL8