Structure of PDB 2dqt Chain H Binding Site BS01

Receptor Information
>2dqt Chain H (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLVESGGGLVKPGGSLKLSCAASGFTFSNYAMSWVRQTPEKRLEWVVSI
SSGGSIYYLDSVKGRFTVSRDNARNILYLQMTSLRSEDTAMYFCARVSHY
DGSRDWYFDVWGAGTSVTVSSAKTTPPSVYPLAPGNSMVTLGCLVKGYFP
EPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNV
AHPASSTKVDKKIVPRDC
Ligand information
Ligand IDCPD
InChIInChI=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
InChIKeySITLNJAUKLVJOA-CTQJRONWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC(=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 1.5.0CCNC(=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 10.04FC(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 1.5.0CCNC(=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 3.341CCNC(=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
FormulaC28 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
ZINCZINC000098208753
PDB chain2dqt Chain H Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB2dqt Thermodynamic and structural basis for transition-state stabilization in antibody-catalyzed hydrolysis
Resolution1.8 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)		A32 S49 S51 Y57 V97 H99 D101 G102 W106 F108
Annotation score1
Binding affinityMOAD: 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2dqt, PDBe:2dqt, PDBj:2dqt
PDBsum2dqt
PubMed17428500
UniProtP18527|HVM56_MOUSE Ig heavy chain V region 914

[Back to BioLiP]