Structure of PDB 5itp Chain A Binding Site BS01

Receptor Information
>5itp Chain A (length=254) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAW
DGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPL
LKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQM
MPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFG
PRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGY
DASP
Ligand information
Ligand ID6DB
InChIInChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
InChIKeyIMXSCCDUAFEIOE-RITPCOANSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C(=O)O)NC(CCCNC(=N)N)C(=O)O
ACDLabs 12.01O=C(O)C(NC(C(O)=O)CCCN\C(=N)N)C
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
CACTVS 3.385C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
CACTVS 3.385C[CH](N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
FormulaC9 H18 N4 O4
Nameoctopine
ChEMBL
DrugBank
ZINCZINC000001529867
PDB chain5itp Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5itp Fitness costs restrict niche expansion by generalist niche-constructing pathogens.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E36 Y39 Y42 W77 A94 A95 G97 R102 M117 Q165 T168 H170 S207
Binding residue
(residue number reindexed from 1)		E9 Y12 Y15 W50 A67 A68 G70 R75 M90 Q138 T141 H143 S180
Annotation score1
Binding affinityMOAD: Kd=9.9uM
PDBbind-CN: -logKd/Ki=5.00,Kd=9.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Biological Process
GO:0034220 monoatomic ion transmembrane transport
GO:0071705 nitrogen compound transport
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5itp, PDBe:5itp, PDBj:5itp
PDBsum5itp
PubMed27801902
UniProtP35120|NOCT_AGRFC Nopaline-binding periplasmic protein (Gene Name=nocT)

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