Structure of PDB 2huw Chain B Binding Site BS01

Receptor Information
>2huw Chain B (length=98) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDV
QHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQ
Ligand information
Ligand IDYVN
InChIInChI=1S/C21H30N5O9P/c1-9(2)17(21(31)25-12(18(23)28)8-13(22)27)26-20(30)16-14(15(16)19(29)24-3)10-4-6-11(7-5-10)35-36(32,33)34/h4-7,9,12,14-17H,8H2,1-3H3,(H2,22,27)(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H2,32,33,34)/t12-,14-,15+,16+,17-/m0/s1
InChIKeyLVYNAUCEOQBVSW-RDDKANTKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C2C(C(=O)NC)C2c1ccc(OP(=O)(O)O)cc1)C(C)C
CACTVS 3.341CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O
CACTVS 3.341CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
FormulaC21 H30 N5 O9 P
NameN-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
ChEMBL
DrugBank
ZINCZINC000016052137
PDB chain2huw Chain B Residue 202 [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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PDB2huw Ligand Preorganization May Be Accompanied by Entropic Penalties in Protein-Ligand Interactions.
Resolution1.9 Å
Binding residue
(original residue number in PDB)
R67 R86 S88 E89 S90 S96 Q106 H107 F108 K109 L120 W121
Binding residue
(residue number reindexed from 1)
R12 R31 S33 E34 S35 S41 Q51 H52 F53 K54 L65 W66
Annotation score1
Binding affinityMOAD: Ka=1000000M^-1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2huw, PDBe:2huw, PDBj:2huw
PDBsum2huw
PubMed17001728
UniProtP62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)

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