Structure of PDB 4ggz Chain A Binding Site BS01

Receptor Information
>4ggz Chain A (length=106) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPAPSYWKNERGSELLIWSANSGTIQGTFTNHAQGFACQGIPYPAAGSVS
PTGLYFVVTFAQCNSFTRWVGTIKGSQMPTSWTLFYVDNKGKPSRLKGGD
IFTRVW
Ligand information
Ligand IDBTN
InChIInChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
FormulaC10 H16 N2 O3 S
NameBIOTIN
ChEMBLCHEMBL857
DrugBankDB00121
ZINCZINC000035024346
PDB chain4ggz Chain A Residue 900 [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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PDB4ggz The highly dynamic oligomeric structure of bradavidin II is unique among avidin proteins.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R17 S19 N37 A39 F42 A43 F66 C69 S71 T73 W75 W88
Binding residue
(residue number reindexed from 1)		R11 S13 N31 A33 F36 A37 F60 C63 S65 T67 W69 W82
Annotation score4
Binding affinityMOAD: Kd=0.066nM
PDBbind-CN: -logKd/Ki=10.18,Kd=0.066nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4ggz, PDBe:4ggz, PDBj:4ggz
PDBsum4ggz
PubMed23661323
UniProtQ89U61

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