Structure of PDB 6wk3 Chain D Binding Site BS01

Receptor Information
>6wk3 Chain D (length=146) Species: 518766 (Rhodothermus marinus DSM 4252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMAPTLSEQTRQLVRASVPALQKHSVAISATMYRLLFERYPETRSLFELP
ERVIHKLASALLAYARSIDNPSALQAAIRRMVLSHARAGVQAVHYPLVWE
CLRDAIKEVLGPDATETLLQAWKEAYDFLAHLLSTKEAQVYAVLAE
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 chain6wk3 Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wk3 Diversity-Oriented Enzymatic Synthesis of Cyclopropane Building Blocks.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L45 F46 L56 R79 M80 S83 H84 R86 A87 V89 H93 Y94 V97 Y125
Binding residue
(residue number reindexed from 1)		L46 F47 L57 R80 M81 S84 H85 R87 A88 V90 H94 Y95 V98 Y126
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.12.17: nitric oxide dioxygenase.
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0008941 nitric oxide dioxygenase NAD(P)H activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0015671 oxygen transport
GO:0046210 nitric oxide catabolic process
GO:0071500 cellular response to nitrosative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wk3, PDBe:6wk3, PDBj:6wk3
PDBsum6wk3
PubMed33282460
UniProtD0MGT2

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