Structure of PDB 6a9k Chain A Binding Site BS01

Receptor Information
>6a9k Chain A (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLMAQTPLSLPVSLGDQASISCRSSQSLVHSSGNTYLEWYLQKPGQSPK
LLIYKISNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQTSHVP
PTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNEC
Ligand information
Ligand ID9T0
InChIInChI=1S/C25H25Cl2F3N3O11P/c26-22(27)23(37)32-18(12-43-20(36)3-1-2-19(34)35)21(15-6-10-17(11-7-15)33(39)40)44-45(41,42)13-14-4-8-16(9-5-14)31-24(38)25(28,29)30/h4-11,18,21-22H,1-3,12-13H2,(H,31,38)(H,32,37)(H,34,35)(H,41,42)/t18-,21-/m1/s1
InChIKeyDNCOXYFMDXAPCJ-WIYYLYMNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC(=O)OC[CH](NC(=O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
CACTVS 3.385OC(=O)CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
ACDLabs 12.01OC(=O)CCCC(OCC(NC(C(Cl)Cl)=O)C(c1ccc([N+]([O-])=O)cc1)OP(Cc2ccc(cc2)NC(C(F)(F)F)=O)(O)=O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(COC(=O)CCCC(=O)O)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CP(=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](COC(=O)CCCC(=O)O)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F
FormulaC25 H25 Cl2 F3 N3 O11 P
Name5-[(2R,3R)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6a9k Chain B Residue 301 [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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PDB6a9k Crystal structure of the complex of the hydrolytic antibody Fab 9C10 with a transition-state analog
Resolution1.9 Å
Binding residue
(original residue number in PDB)
T91 V94 P96
Binding residue
(residue number reindexed from 1)
T96 V99 P101
Annotation score1
External links