Structure of PDB 2a9n Chain M Binding Site BS01

Receptor Information
>2a9n Chain M (length=109) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVLTQPSSVSAAPGQKVTISCSGSTSNIGNNYVSWYQQHPGKAPKLMIYD
VSKRPSGVPDRFSGSKSGNSASLDISGLQSEDEADYYCAAWDDSLSEFLF
GTGTKLTVL
Ligand information
Ligand IDORE
InChIInChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
InChIKeyBRJCLSQFZSHLRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F
ACDLabs 10.04O=C(O)c4ccc(C=1c3c(OC=2C=1C=C(F)C(=O)C=2)cc(O)c(F)c3)c(C(=O)O)c4
CACTVS 3.341OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24
FormulaC21 H10 F2 O7
Name4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTHALIC ACID;
OREGON GREEN 488 CARBOXYLATE
ChEMBL
DrugBankDB04750
ZINCZINC000012504493
PDB chain2a9n Chain I Residue 149 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a9n A mutation designed to alter crystal packing permits structural analysis of a tight-binding fluorescein-scFv complex.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W109 F137
Binding residue
(residue number reindexed from 1)		W91 F98
Annotation score1
External links