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Structure of PDB 2dqu Chain H Binding Site BS01

Receptor Information >2dqu Chain H (length=222) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] EVKLVESGGGLVKPGGSLKLSCAASGFTFSNYAMSWVRQTPEKRLEWVVS ISSGGSIYYLDSVKGRFTVSRDNARNILYLQMTSLRSEDTAMYFCARVSH YDGSRDWYFDVWGAGTSVTVSSAKTTPPSVYPLAPGSAANSMVTLGCLVK GYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETV TCNVAHPASSTKVDKKIVPRDC

Ligand information Ligand ID CPD InChI InChI=1S/C28H36Cl2F3N6O8P/c1-4-34-27(43)38(15-5-14-37(2)3)48(46,17-18-6-10-20(11-7-18)35-26(42)28(31,32)33)47-23(22(16-40)36-25(41)24(29)30)19-8-12-21(13-9-19)39(44)45/h6-13,22-24,40H,4-5,14-17H2,1-3H3,(H,34,43)(H,35,42)(H,36,41)/t22-,23+,48+/m1/s1 InChIKey SITLNJAUKLVJOA-CTQJRONWSA-N SMILES Software SMILES CACTVS 3.341 CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O OpenEye OEToolkits 1.5.0 CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)O[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl ACDLabs 10.04 FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(=O)C(Cl)Cl)CO)N(C(=O)NCC)CCCN(C)C OpenEye OEToolkits 1.5.0 CCNC(=O)N(CCCN(C)C)P(=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(=O)C(Cl)Cl CACTVS 3.341 CCNC(=O)N(CCCN(C)C)[P](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[CH]([CH](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O Formula C28 H36 Cl2 F3 N6 O8 P Name [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ESTER ChEMBL DrugBank ZINC ZINC000098208753 PDB chain 2dqu Chain H Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2dqu Thermodynamic and structural basis for transition-state stabilization in antibody-catalyzed hydrolysis Resolution 1.7 Å Binding residue (original residue number in PDB) A33 S50 S52 Y58 V95 H97 D99 G100 W100I F100K Binding residue (residue number reindexed from 1) A33 S50 S52 Y58 V98 H100 D102 G103 W107 F109 Annotation score 1 Binding affinity MOAD: Ki=50nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003823 antigen binding

	Biological Process
GO:0002250	adaptive immune response
GO:0016064	immunoglobulin mediated immune response

	Cellular Component
GO:0019814	immunoglobulin complex

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