Structure of PDB 2a9n Chain I Binding Site BS01

Receptor Information
>2a9n Chain I (length=126) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLVESGGNLVQPGGSLRLSCAASGFTFGSFSMSWVRQAPGGGLEWVAG
LSARSSLTHYADSVKGRFTISRDNAKNSVYLQMNSLRVEDTAVYYCARRS
YDSSGYAGHFYSYMDVWGQGTLVTVS
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
Global viewLocal viewStructure summary

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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)		S42 W54 G57 S59 H69 R109 H131 Y133 S134
Binding residue
(residue number reindexed from 1)		S35 W47 G50 S52 H59 R99 H109 Y111 S112
Annotation score1
External links