Structure of PDB 6g94 Chain B Binding Site BS01

Receptor Information
>6g94 Chain B (length=160) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEAPVRIWHWLTVLCMAVLMVTGYFIGKPLPSVSGEATYLFYMGYIRLIH
FSAGMVFTVVLLMRIYWAFVWWQGVWYEIRWYLFPIAQAAMFGYFLMSVF
MIITGFALYSEHSQYAIFAPFRYVVEFFYWTGGNSMDIHSWHRLGMWLIG
AFVIGHVYMA
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 chain6g94 Chain B Residue 301 [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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PDB6g94 X-ray structural, functional and computational studies of the O2-sensitive E. coli hydrogenase-1 C19G variant reveal an unusual [4Fe-4S] cluster.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L32 G36 R60 H63 F64 G67 M143 G147 F148 H181 H184 R185 M188
Binding residue
(residue number reindexed from 1)		L19 G23 R47 H50 F51 G54 M101 G105 F106 H139 H142 R143 M146
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
Biological Process
GO:0006113 fermentation
GO:0009061 anaerobic respiration
GO:0009267 cellular response to starvation
GO:0019645 anaerobic electron transport chain
GO:0022904 respiratory electron transport chain
GO:1902421 hydrogen metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0044569 [Ni-Fe] hydrogenase complex
GO:0098567 periplasmic side of plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6g94, PDBe:6g94, PDBj:6g94
PDBsum6g94
PubMed29888350
UniProtP0AAM1|CYBH_ECOLI Probable Ni/Fe-hydrogenase 1 B-type cytochrome subunit (Gene Name=hyaC)

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