Structure of PDB 4l1y Chain A Binding Site BS01

Receptor Information
>4l1y 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 chain4l1y Chain A Residue 300 [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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PDB4l1y Proximal Cysteine Protonation in Cimex Nitrophorin is key to efficient NO transport and release.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W14 E19 R20 V21 V44 F49 D52 P54 Q56 G57 C60 V61 F64 N78 I80 T87 Y89
Binding residue
(residue number reindexed from 1)		W12 E17 R18 V19 V42 F47 D50 P52 Q54 G55 C58 V59 F62 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4l1y, PDBe:4l1y, PDBj:4l1y
PDBsum4l1y
PubMed
UniProtO76745|NP_CIMLE Nitrophorin Cim l NP

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