Structure of PDB 1x9q Chain A Binding Site BS01

Receptor Information
>1x9q Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDVVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLRWYLQKPGQSP
KVLIYKVSNRVSGVPDRFSGSGSGTDFTLKINRVEAEDLGVYFCSQSTHV
PWTFGGGTKLEKDGGVKLDETGGGLVQPGGAMKLSCVTSGFTFGHYWMNW
VRQSPEKGLEWVAQFRNKPYNYETYYSDSVKGRFTISRDDSKSSVYLQMN
NLRVEDTGIYYCTGASYGMEYLGQGTSVTVS
Ligand information
Ligand IDFLU
InChIInChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
InChIKeyYKGGGCXBWXHKIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c4ccccc4C=1c3c(OC=2C=1C=CC(=O)C=2)cc(O)cc3
CACTVS 3.341OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O
FormulaC20 H12 O5
Name2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID;
FLUORESCEIN
ChEMBLCHEMBL177756
DrugBank
ZINCZINC000003872582
PDB chain1x9q Chain A Residue 1341 [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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PDB1x9q Substantial energetic improvement with minimal structural perturbation in a high affinity mutant antibody
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H45 Y51 R53 S110 W115 H182 W184 Y207 Y254 G255
Binding residue
(residue number reindexed from 1)		H32 Y38 R40 S97 W102 H145 W147 Y170 Y217 G218
Annotation score1
Binding affinityMOAD: Kd=0.27pM
External links