Structure of PDB 1mcj Chain B Binding Site BS01

Receptor Information
>1mcj Chain B (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVII
YEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFV
FGTGTKVTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTV
AWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVT
HEGSTVEKTVAPTECS
Ligand information
Ligand IDDPN
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
InChIKeyCOLNVLDHVKWLRT-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)O)N
CACTVS 3.370N[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)N
ACDLabs 12.01O=C(O)C(N)Cc1ccccc1
CACTVS 3.370N[C@H](Cc1ccccc1)C(O)=O
FormulaC9 H11 N O2
NameD-PHENYLALANINE
ChEMBLCHEMBL379630
DrugBankDB02556
ZINCZINC000000001927
PDB chain1mcj Chain P Residue 5 [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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PDB1mcj Principles and pitfalls in designing site-directed peptide ligands.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y34 S36 Y51 F99
Binding residue
(residue number reindexed from 1)		Y34 S36 Y51 F99
Annotation score3
External links