Structure of PDB 4xkq Chain A Binding Site BS01

Receptor Information
>4xkq Chain A (length=465) Species: 1458279 (Staphylococcus aureus USA300-ISMMS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKDLNISLPLKTKSIAPYETDVPVKIGAAESLFKTNDQGKIEKALVKSYH
QPNDTTLDIELKDNIKFQNGQKLTAEKVKSSLENSMKKSDLVKYSLPISS
ITAKGQKLTIKTNSAYPELVSELANPFMAIYDTDAKSDVNQTPVGTGPYQ
IKDYKQSRKISLSNFKDYWQGKPKLDHITVTYQEDGNNRVRNLESQKDDL
ITDVPVNKVQDIENNQNLKVSKESGFRTSLLMYNHTNKKMTKSVREALDH
IIDRQGIADHIYQGYAKPATSPFNDKIPYIKEPKLTKQNIEQAKMLLAKD
GYTKEHPLKIKLITYDGRPELSKIAQVLQSDAKKANIEIDIKSVDDIEGY
LKDRSAWDATMYSFGTIPRGDTGYFFNQAYKKDGAINKGDYNNSNVDDLI
NQLNHTVDVKERHNISNDIIKLSSRDVPNSYIAYNDQIVAANSKVKNYKV
TPEGIYLIDYRTTIE
Ligand information
Ligand IDHIS
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain4xkq Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xkq Novel insights into nickel import in Staphylococcus aureus: the positive role of free histidine and structural characterization of a new thiazolidine-type nickel chelator.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L17 Y322 R325 I354 E355 Y369 S370
Binding residue
(residue number reindexed from 1)		L10 Y315 R318 I347 E348 Y362 S363
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:1904680 peptide transmembrane transporter activity
Biological Process
GO:0015675 nickel cation transport
GO:0015833 peptide transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
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:4xkq, PDBe:4xkq, PDBj:4xkq
PDBsum4xkq
PubMed25611161
UniProtQ2G2P5|NIKA_STAA8 Nickel-binding protein NikA (Gene Name=nikA)

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