Structure of PDB 4ofl Chain A Binding Site BS01

Receptor Information
>4ofl Chain A (length=496) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTLQLAIGDEPTEGFDPMLGWSHGSYLLLHSPLLKQNEDFSWDSLLLSQY
QPSDDGKTWLLTLKPDLKFSDGSPLTAKDVAFTYNNAAASGGKVDMGNFL
SAEVIDPLNVRIHLKAPQSTFVNVLGSLGIVSADKYNAKTYAQKPIGAGP
YRLVSFQPGQQMIVEANPYYAGNKNDFDKLIFVFLDEDSAFAAAQSGQLG
VVRIPPSMAVGSVNNMKLWVRPSVENRGIVFPTTPAGKKDAHGYPIGNDV
TADVAIRRAINYAINRQLLADQIMEGHAIPAYTGVQGLPWNNPDSAIKDG
DIDKAKQILEQAGWQLNSQGTREKNGLPAKITLWYTSGDTTRRDLAQALR
SMLKPIGIDVDLKSGSWETVERNMHANPTLFGWGSLDPMELYHHYSSNAA
GVEYYNPGYYKNPMVDKHLQQALDAPTWQQAVPFWQQVDWDGTTGAGIRG
DAAWAWLLNIQHTYLANNCVDLGKGTPEIHGSWSLLNSIDSWKWTC
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 chain4ofl Chain A Residue 502 [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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PDB4ofl Promiscuous nickel import in human pathogens: structure, thermodynamics, and evolution of extracytoplasmic nickel-binding proteins.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R344 W369 F383 G384 W385 Y406 H482
Binding residue
(residue number reindexed from 1)		R342 W367 F381 G382 W383 Y404 H480
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Kd=22nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ofl, PDBe:4ofl, PDBj:4ofl
PDBsum4ofl
PubMed25199691
UniProtA0A5P8YI66

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