Structure of PDB 6gal Chain M Binding Site BS01

Receptor Information
>6gal Chain M (length=581) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STQYETQGYTINNAGRRLVVDPITRIQGHMRCEVNINDQNVITNAVSCGT
MFRGLEIILQGRDPRDAWAFVERICGVCTGVHALASVYAIEDAIGIKVPD
NANIIRNIMLATLWCHDHLVHFYQLAGMDWIDVLDALKADPRKTSELAQS
LSSWPKSSPGYFFDVQNRLKKFVEGGQLGIFRNGYWGHPQYKLPPEANLM
GFAHYLEALDFQREIVKIHAVFGGKNPHPNWIVGGMPCAINIDESGAVGA
VNMERLNLVQSIITRTADFINNVMIPDALAIGQFNKPWSEIGTGLSDKCV
LSYGAFPDIANDFGEKSLLMPGGAVINGDFNNVLPVDLVDPQQVQEFVDH
AWYRYPNDQVGRHPFDGITDPWYNPGDVKGSDTNIQQLNEQERYSWIKAP
RWRGNAMEVGPLARTLIAYHKGDAATVESVDRMMSALNLPLSGIQSTLGR
ILCRAHEAQWAAGKLQYFFDKLMTNLKNGNLATASTEKWEPATWPTECRG
VGFTEAPRGALGHWAAIRDGKIDLYQCVVPTTWNASPRDPKGQIGAYEAA
LMNTKMAIPEQPLEILRTLHSFDPCLACSTH
Ligand information
Ligand IDEJ2
InChIInChI=1S/2CN.CO.Fe.Ni/c3*1-2;;/q;;+1;;/p+1
InChIKeyJIXQCBCEPWXSQU-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H+]([Fe](C#N)(C#N)C#[O+])[Ni]
CACTVS 3.385[Ni][H+][Fe@@](C#N)(C#N)C#[O+]
CACTVS 3.385[Ni][H+][Fe](C#N)(C#N)C#[O+]
FormulaC3 H Fe N2 Ni O
NameNI-FE REDUCED ACTIVE CENTER
ChEMBL
DrugBank
ZINC
PDB chain6gal Chain M Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gal Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		C76 C79 V82 H83 A507 P508 R509 V530 P531 T532 C576 C579
Binding residue
(residue number reindexed from 1)		C75 C78 V81 H82 A506 P507 R508 V529 P530 T531 C575 C578
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q28 C76 C79 H83 R509 T532 C576 C579
Catalytic site (residue number reindexed from 1) Q27 C75 C78 H82 R508 T531 C575 C578
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
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:1902421 hydrogen metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
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:6gal, PDBe:6gal, PDBj:6gal
PDBsum6gal
PubMed30070475
UniProtP0ACD8|MBHL_ECOLI Hydrogenase-1 large chain (Gene Name=hyaB)

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