Structure of PDB 2huw Chain B Binding Site BS01
Receptor Information
>2huw Chain B (length=98) Species:
9606
(Homo sapiens) [
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KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDV
QHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQ
Ligand information
Ligand ID
YVN
InChI
InChI=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
InChIKey
LVYNAUCEOQBVSW-RDDKANTKSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 3.341
CNC(=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 1.5.0
CC(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 1.5.0
CC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O
CACTVS 3.341
CNC(=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
Formula
C21 H30 N5 O9 P
Name
N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
ChEMBL
DrugBank
ZINC
ZINC000016052137
PDB chain
2huw Chain B Residue 202 [
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Receptor-Ligand Complex Structure
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PDB
2huw
Ligand Preorganization May Be Accompanied by Entropic Penalties in Protein-Ligand Interactions.
Resolution
1.9 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 score
1
Binding affinity
MOAD
: Ka=1000000M^-1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:2huw
,
PDBe:2huw
,
PDBj:2huw
PDBsum
2huw
PubMed
17001728
UniProt
P62993
|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)
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