Structure of PDB 1a5n Chain C Binding Site BS01

Receptor Information
>1a5n Chain C (length=551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNISRQAYADMFGPTVGDKVRLADTELWIEVEDDLTTYGEEVKFGGGKVI
RDGMGQGQMLAADCVDLVLTNALIVDHWGIVKADIGVKDGRIFAIGKAGN
PDIQPNVTIPIGAATEVIAAEGKIVTAGGIDTHIHWICPQQAEEALVSGV
TTMVGGGTGPAAGTHATTCTPGPWYISRMLQAADSLPVNIGLLGKGNVSQ
PDALREQVAAGVIGLAIHEDWGATPAAIDCALTVADEMDIQVALHSDTLN
ESGFVEDTLAAIGGRTIHTFHTEGAGGGHAPDIITACAHPNILPSSTNPT
LPYTLNTIDEHLDMAFAESRIRRETIAAEDVLHDLGAFSLTSSDSQAMGR
VGEVILRTWQVAHRMKVQRGALAEETGDNDNFRVKRYIAKYTINPALTHG
IAHEVGSIEVGKLADLVVWSPAFFGVKPATVIKGGMIAIAPMGDINASIP
TPQPVHYRPMFGALGSARHHCRLTFLSQAAAANGVAERLNLRSAIAVVKG
CRTVQKADMVHNSLQPNITVDAQTYEVRVDGELITSEPADVLPMAQRYFL
F
Ligand information
Ligand IDNI
InChIInChI=1S/Ni/q+2
InChIKeyVEQPNABPJHWNSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ni++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ni+2]
FormulaNi
NameNICKEL (II) ION
ChEMBL
DrugBankDB14204
ZINC
PDB chain1a5n Chain C Residue 574 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a5n Chemical rescue of Klebsiella aerogenes urease variants lacking the carbamylated-lysine nickel ligand.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H219 H246 H272
Binding residue
(residue number reindexed from 1)		H218 H245 H271
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H134 H136 A217 H219 D221 H246 H272 R336 D360
Catalytic site (residue number reindexed from 1) H133 H135 A216 H218 D220 H245 H271 R320 D344
Enzyme Commision number 3.5.1.5: urease.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0009039 urease activity
GO:0016151 nickel cation binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
Biological Process
GO:0043419 urea catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1a5n, PDBe:1a5n, PDBj:1a5n
PDBsum1a5n
PubMed9558361
UniProtP18314|URE1_KLEAE Urease subunit alpha (Gene Name=ureC)

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