Structure of PDB 1um4 Chain H Binding Site BS01

Receptor Information
>1um4 Chain H (length=217) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLQQSGPVLVKPGGSVKMSCKASEYTLTSYLFQWVKQKSGQGLEWIGYI
YPYNGGTRYNEKFRGKATLTSDKSSNTAYLELSSLTSEDSAVYYCARSSM
SDPGANWGPGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYF
PEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYIC
NVNHKPSNTKVDKKVEP
Ligand information
Ligand IDSH4
InChIInChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
InChIKeyYPTMOJMDCPUCJT-ZDUSSCGKSA-M
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
CACTVS 3.385C[CH](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
OpenEye OEToolkits 1.7.5CC(c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
OpenEye OEToolkits 1.7.5C[C@@H](c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
ACDLabs 10.04O=C(Nc1ccc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C
FormulaC17 H19 N O4 P
Name(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE;
(1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
ChEMBL
DrugBankDB08545
ZINC
PDB chain1um4 Chain H Residue 1001 [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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PDB1um4 Structural Studies of an Efficient Catalytic Antibody Operating by Ping-Pong and Induced Fit Mechanisms
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L34 Q36 S100 S101 M102 P105 G106 W109
Binding residue
(residue number reindexed from 1)		L32 Q34 S98 S99 M100 P103 G104 W107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links