Structure of PDB 4zte Chain A Binding Site BS04

Receptor Information
>4zte Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPPISCPENEKGPFPKNLVQIKSNKDKEGKVFYSITGQGADTPPVGVFII
ERETGWLKVTEPLDRERIATYTLFSHAVSSNGNAVEDPMEILITVTDQND
NKPEFTQEVFKGSVMEGALPGTSVMEVTATDADDDVNTYNAAIAYTILSQ
DPELPDKNMFTINRNTGVISVVTTGLDRESFPTYTLVVQAADLQGEGLST
TATAVITVTD
Ligand information
Ligand ID4RL
InChIInChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1
InChIKeyQOSIRQNYWJNZFB-WGLQCKHLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
ACDLabs 12.01C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O
CACTVS 3.385CC[CH](C)[CH](NC(=O)C[CH]1NC(=O)[CH](CNC(=O)[CH](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)NC(C)(C)C)NC(=O)CC1C(=O)N(C(C(=O)N1)CNC(=O)C(CC(=O)O)N)Cc2ccccc2
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@H]1C(=O)N([C@H](C(=O)N1)CNC(=O)[C@H](CC(=O)O)N)Cc2ccccc2
FormulaC28 H42 N6 O7
NameN-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine
ChEMBLCHEMBL3819252
DrugBank
ZINCZINC000584905018
PDB chain4zte Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zte Crystal Structure of Human E-Cadherin-EC1EC2 in Complex with a Peptidomimetic Competitive Inhibitor of Cadherin Homophilic Interaction.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		P6 I7 S8 C9 L21
Binding residue
(residue number reindexed from 1)		P3 I4 S5 C6 L18
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
Biological Process
GO:0007155 cell adhesion
GO:0007156 homophilic cell adhesion via plasma membrane adhesion molecules
GO:0098609 cell-cell adhesion
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zte, PDBe:4zte, PDBj:4zte
PDBsum4zte
PubMed27120112
UniProtP12830|CADH1_HUMAN Cadherin-1 (Gene Name=CDH1)

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