Structure of PDB 1p3u Chain A Binding Site BS01

Receptor Information
>1p3u Chain A (length=199) Species: 487 (Neisseria meningitidis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALTFAKRLKADTTAVHDSVDNLVMSVQPFVSKENYIKFLKLQSVFHKAVD
HIYKDAELNKAIPELEYMARYDAVTQDLKDLGEEPYKFDKELPYEAGNKA
IGWLYCAEGSNLGAAFLFKHAQKLDYNGEHGARHLAPHPDGRGKHWRAFV
EHLNALNLTPEAEAEAIQGAREAFAFYKVVLRETFGLAADAEAPEGMMP
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 chain1p3u Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p3u Crystal structures of the NO- and CO-bound heme oxygenase from Neisseriae meningitidis. Implications for O2 activation
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K16 H23 D27 V30 M31 Y112 C113 G116 S117 L119 G120 F181 Y184
Binding residue
(residue number reindexed from 1)		K9 H16 D20 V23 M24 Y105 C106 G109 S110 L112 G113 F174 Y177
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.99.3: Transferred entry: 1.14.14.18.
Gene Ontology
Molecular Function
GO:0004392 heme oxygenase (decyclizing) activity
GO:0046872 metal ion binding
Biological Process
GO:0006788 heme oxidation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1p3u, PDBe:1p3u, PDBj:1p3u
PDBsum1p3u
PubMed12819228
UniProtQ9RGD9

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