Structure of PDB 4l20 Chain A Binding Site BS01

Receptor Information
>4l20 Chain A (length=280) Species: 79782 (Cimex lectularius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPAQLSVHTVSWNSGHERVPTNLEELLGLNSGETPDVIAVAVQGFGFQTD
KPQQGPACVKNFQSLLTSKGYTKLKNTITETMGLTVYCLEKHLDQNTLKN
ETIIVTVDDQKKSGGIVTSFTIYNKRFSFTTSRMSDEDVTSTNTKYAYDT
RLDYSKKDDPSDFLFWIGDLNVRVETNATHAKSLVDQNNIDGLMAFDQLK
KAKEQKLFDGWTEPQVTFKPTYKFKPNTDEYDLSATPSWTDRALYKSGTG
KTIQPLSYNSLTNYKQTEHRPVLAKFRVTL
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 chain4l20 Chain A Residue 301 [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]
PDB4l20 Proximal Cysteine Protonation in Cimex Nitrophorin is key to efficient NO transport and release.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		E19 R20 V44 F49 G57 X60 V61 F64 Q65 K75 N78 I80 T87 Y89
Binding residue
(residue number reindexed from 1)		E17 R18 V42 F47 G55 X58 V59 F62 Q63 K73 N76 I78 T85 Y87
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004439 phosphatidylinositol-4,5-bisphosphate 5-phosphatase activity
GO:0005506 iron ion binding
GO:0016791 phosphatase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0030185 nitric oxide transport
GO:0042311 vasodilation
GO:0044552 vasodilation in another organism
GO:0046856 phosphatidylinositol dephosphorylation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4l20, PDBe:4l20, PDBj:4l20
PDBsum4l20
PubMed
UniProtO76745|NP_CIMLE Nitrophorin Cim l NP

[Back to BioLiP]