Structure of PDB 8u8x Chain A Binding Site BS01

Receptor Information

>8u8x Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSP
KANKEDEAYVMAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDH
VRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHV
KITDFGLARLLDIDETEYHADGGKVPIKWMALESILRRRFTHQSDVWSYG
VTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCW
MIDSECRPRFRELVSEFSRMARDPQRFVVIQNEDDSTFYRSLLEDDDMGD
LVDAEEYL

Ligand information

Ligand ID

W9N

InChI

InChI=1S/C31H33N7O2/c1-5-28(39)37-21-7-8-22(37)14-23(13-21)38-31-29(19(3)32-16-33-31)30(35-38)20-6-11-27(18(2)12-20)40-24-9-10-26-25(15-24)34-17-36(26)4/h6,9-12,15-17,21-23H,5,7-8,13-14H2,1-4H3/t21-,22+,23+

InChIKey

HOVNOYPBTGQGSF-JKHIJQBDSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37
OpenEye OEToolkits 2.0.7	CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C
OpenEye OEToolkits 2.0.7	CCC(=O)N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c(n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C
ACDLabs 12.01	Cn1cnc2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21)C1CC2CCC(C1)N2C(=O)CC
CACTVS 3.385	CCC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37

Formula

C31 H33 N7 O2

Name

1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one

ChEMBL

DrugBank

ZINC

PDB chain

8u8x Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8u8x Discovery of Potent and Selective Covalent Inhibitors of HER2 WT and HER2 YVMA.
Resolution	1.69 Å
Binding residue (original residue number in PDB)	G727 S728 A751 K753 S787 L789 T802 M805 C809 D812 R853 L856 T866 D867 F868
Binding residue (residue number reindexed from 1)	G16 S17 A40 K42 S74 L76 T89 M92 C96 D99 R140 L143 T153 D154 F155
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.10.1: receptor protein-tyrosine kinase.

External links

PDB	RCSB:8u8x, PDBe:8u8x, PDBj:8u8x
PDBsum	8u8x
PubMed	38820338
UniProt	P04626\|ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (Gene Name=ERBB2)

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