Structure of PDB 1kqf Chain C Binding Site BS01

Receptor Information
>1kqf Chain C (length=216) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKSKMIVRTKFIDRACHWTVVICFFLVALSGISFFFPTLQWLTQTFGTPQ
MGRILHPFFGIAIFVALMFMFVRFVHHNIPDKKDIPWLLNIVEVLKGNEH
KVADVGKYNAGQKMMFWSIMSMIFVLLVTGVIIWRPYFAQYFPMQVVRYS
LLIHAAAGIILIHAILIHMYMAFWVKGSIKGMIEGKVSRRWAKKHHPRWY
REIEKAEAKKESEEGI
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 chain1kqf Chain C Residue 809 [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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PDB1kqf Molecular basis of proton motive force generation: structure of formate dehydrogenase-N.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F25 V28 A29 G32 F35 F36 R54 H57 P58 G61 L127 L128 G131 I134 W135 H155
Binding residue
(residue number reindexed from 1)		F24 V27 A28 G31 F34 F35 R53 H56 P57 G60 L126 L127 G130 I133 W134 H154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H169
Catalytic site (residue number reindexed from 1) H168
Enzyme Commision number 1.2.1.2: Transferred entry: 1.17.1.9.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008863 formate dehydrogenase (NAD+) activity
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0036397 formate dehydrogenase (quinone) activity
GO:0046872 metal ion binding
Biological Process
GO:0006788 heme oxidation
GO:0009061 anaerobic respiration
GO:0015944 formate oxidation
GO:0019645 anaerobic electron transport chain
GO:0022904 respiratory electron transport chain
GO:0045333 cellular respiration
Cellular Component
GO:0005886 plasma membrane
GO:0009326 formate dehydrogenase complex
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kqf, PDBe:1kqf, PDBj:1kqf
PDBsum1kqf
PubMed11884747
UniProtP0AEK7|FDNI_ECOLI Formate dehydrogenase, nitrate-inducible, cytochrome b556(Fdn) subunit (Gene Name=fdnI)

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