Structure of PDB 4kn2 Chain A Binding Site BS01

Receptor Information
>4kn2 Chain A (length=202) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSR
LYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFL
DVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFES
YFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYA
AA
Ligand information
Ligand IDLYA
InChIInChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
InChIKeyWBXPDJSOTKVWSJ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2N1
CACTVS 3.341NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3NC(=NC(=O)c23)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H21 N5 O6
Name2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
LY231514
ChEMBLCHEMBL225072
DrugBankDB00642
ZINCZINC000001540998
PDB chain4kn2 Chain A Residue 304 [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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PDB4kn2 Structures of human folate receptors reveal biological trafficking states and diversity in folate and antifolate recognition.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y76 F78 D97 T98 Y101 W118 W150 H151 R152 G153 W154 W156 W187
Binding residue
(residue number reindexed from 1)		Y52 F54 D73 T74 Y77 W94 W126 H127 R128 G129 W130 W132 W163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.27,Kd=54nM
BindingDB: IC50=60nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4kn2, PDBe:4kn2, PDBj:4kn2
PDBsum4kn2
PubMed23934049
UniProtP14207|FOLR2_HUMAN Folate receptor beta (Gene Name=FOLR2)

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