Structure of PDB 1gu2 Chain A Binding Site BS01

Receptor Information
>1gu2 Chain A (length=124) Species: 2327 (Methylophilus methylotrophus W3A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVTNAEKLVYKYTNIAHSANPMYEAPSITDGKIFFNRKFKTPSGKEAACA
SCHTNNPANVGKNIVTGKEIPPLAPRVNTKRFTDIDKVEDEFTKHCNDIL
GADCSPSEKANFIAYLLTETKPTK
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain1gu2 Chain A Residue 125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gu2 Structural Evidence for a Proton Transfer Pathway Coupled with Haem Reduction of Cytochrome C" from Methylophilus Methylotrophus.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		C49 C52 H53 I70 L73 R81 H95 I99
Binding residue
(residue number reindexed from 1)		C49 C52 H53 I70 L73 R81 H95 I99
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gu2, PDBe:1gu2, PDBj:1gu2
PDBsum1gu2
PubMed16341897
UniProtQ9RQB9|CYCA_METME Cytochrome c'' (Gene Name=cycA)

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