Structure of PDB 8u2d Chain A Binding Site BS01

Receptor Information
>8u2d Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEE
Ligand information
Ligand IDUQX
InChIInChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1
InChIKeyWOUFYINLHLQZCW-IXCJQBJRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC(C(=O)N2Cc3c(c4ccccc4[nH]3)CC2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6
CACTVS 3.385CNC(=O)[CH]1Cc2c(CN1C(=O)[CH](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26
ACDLabs 12.01CNC(=O)C1Cc2c3ccccc3[NH]c2CN1C(=O)C(Cc1cccc(C)c1)NC(=O)c1cc2cn[NH]c2cc1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C[C@H](C(=O)N2Cc3c(c4ccccc4[nH]3)C[C@@H]2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6
FormulaC31 H30 N6 O3
Name(3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8u2d Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u2d Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L408 G409 T410 G411 F413 G414 A428 K430 M431 I432 M477 R525 N526 L528 D539
Binding residue
(residue number reindexed from 1)		L20 G21 T22 G23 F25 G26 A40 K42 M43 I44 M89 R137 N138 L140 D151
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8u2d, PDBe:8u2d, PDBj:8u2d
PDBsum8u2d
PubMed38300987
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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