Structure of PDB 4kii Chain A Binding Site BS01

Receptor Information
>4kii Chain A (length=156) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPE
GDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKK
YLLFCMENQSLVCQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQL
EEQCHI
Ligand information
Ligand IDRHL
InChIInChI=1S/C22H31N3O.Rh/c1-2-3-4-5-6-7-8-9-10-17-22(26)25(20-15-11-13-18-23-20)21-16-12-14-19-24-21;/h11-16,18-19H,2-10,17H2,1H3;
InChIKeyZXPSHQNTCOAEBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31
ACDLabs 12.01O=C(N1c3n([Rh]n2c1cccc2)cccc3)CCCCCCCCCCC
CACTVS 3.370[Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13
FormulaC22 H31 N3 O Rh
Name[N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium
ChEMBL
DrugBank
ZINC
PDB chain4kii Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kii Structural Basis for Enantioselectivity in the Transfer Hydrogenation of a Ketone Catalyzed by an Artificial Metalloenzyme
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K60 I71 I84 L103 F105
Binding residue
(residue number reindexed from 1)		K59 I70 I83 L102 F104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.23,Kd=0.59uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0019841 retinol binding
GO:0036041 long-chain fatty acid binding
GO:0036094 small molecule binding
GO:0042802 identical protein binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:4kii, PDBe:4kii, PDBj:4kii
PDBsum4kii
PubMed
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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