Structure of PDB 4oes Chain A Binding Site BS01

Receptor Information
>4oes Chain A (length=498) Species: 29461 (Brucella suis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKLNFSWPVNVGPLNPHLYSPNQMFAQNMVYEPLVHYNADGTVGPWLAE
SWEASQDGRSYTFKLREDVKFSNGEVFDAAAVKANIDTVLQNRPRHNWLE
LVNQMVSAEVVGPYKVRINLKKPYYPLLQELSLPRPFRFIAPSQFKNGGT
ADGIVAPIGTGPWKLTETKLGEHDVFTRNDSYWGPKPAYEQITVKVIPDP
NTRAIAFEAGEIDLIYGTEGPISPDTFERFQKMGIYNTELSEPLETRVLA
LNTNHGATKDLAVRKAINHAVDKDTMIATVLYGTQKRADTLFADNVPYAN
IGLKPYAFDPALAARLLDEAGWTAKASGDIREKDGQPLAIELCFIGTDAI
SKSMAEIVQADLRKVGIDVKLTGEEESSIYARQRDGRFDMIFNQTWGAPY
DPHAFVSSMRVPSHADYQAQLGLPDKAKIDAEIGQVLVSTDETARQALYK
DILTRLHEEAVYLPLTSVTAMAVAKPEVGKITFGAMSSEIPFEKLTPK
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain4oes Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oes Promiscuous nickel import in human pathogens: structure, thermodynamics, and evolution of extracytoplasmic nickel-binding proteins.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		Y20 M25 W98 R135 W396 Y400
Binding residue
(residue number reindexed from 1)		Y20 M25 W98 R135 W396 Y400
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016151 nickel cation binding
GO:0020037 heme binding
GO:1904680 peptide transmembrane transporter activity
Biological Process
GO:0015675 nickel cation transport
GO:0015833 peptide transport
GO:0055085 transmembrane transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4oes, PDBe:4oes, PDBj:4oes
PDBsum4oes
PubMed25199691
UniProtQ9AL82

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