Structure of PDB 1n63 Chain E Binding Site BS01

Receptor Information
>1n63 Chain E (length=795) Species: 504832 (Afipia carboxidovorans OM5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARI
KSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQ
NQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDI
KDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHP
SPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIA
PDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDY
HMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFMNICTGSYD
MPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETLAQRLEMDS
ADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGYHQLRAEQK
AKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMFDSAEIRIH
PTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEGNTDTAPYG
LGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDLEWDVDRFR
VKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMTYPFGAYFC
IMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEAFAVAMGQE
IRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPIGAKGVGES
PHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLGLHV
Ligand information
Ligand IDCUN
InChIInChI=1S/Cu.Mo.H2O.O.S/h;;1H2;;/q+1;+5;;;/p-1
InChIKeyGIYZUGIRDQLYSY-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.2		O[Mo+4](=O)S[Cu+]
ACDLabs 12.01[Cu+]S[Mo+4](=O)O
FormulaCu H Mo O2 S
NameCU(I)-S-MO(IV)(=O)OH CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1n63 Chain E Residue 4921 [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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PDB1n63 Catalysis at a dinuclear [CuSMo(=O)OH] cluster in a CO dehydrogenase resolved at 1.1-A resolution
Resolution1.21 Å
Binding residue
(original residue number in PDB)		G272 A385 R387 C388 Y568 G569 E763
Binding residue
(residue number reindexed from 1)		G258 A371 R373 C374 Y554 G555 E749
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q240 V275 P352 I358 R387 C388 E763 S764
Catalytic site (residue number reindexed from 1) Q226 V261 P338 I344 R373 C374 E749 S750
Enzyme Commision number 1.2.5.3: aerobic carbon monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005507 copper ion binding
GO:0008805 carbon-monoxide oxygenase activity
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion binding
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1n63, PDBe:1n63, PDBj:1n63
PDBsum1n63
PubMed12475995
UniProtP19919|DCML_AFIC5 Carbon monoxide dehydrogenase large chain (Gene Name=coxL)

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