Structure of PDB 6w8i Chain C Binding Site BS01

Receptor Information
>6w8i Chain C (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDE
Ligand information
Ligand IDTKY
InChIInChI=1S/C62H79F2N9O12/c1-39(67-5)58(75)69-55(62(2,3)4)60(77)72-37-43-34-47(21-17-42(43)35-51(72)59(76)68-50-14-8-11-40-10-6-7-13-48(40)50)83-32-30-81-28-26-79-24-25-80-27-29-82-31-33-84-61(78)71-23-9-12-45(38-71)73-56(65)53(57(66)74)54(70-73)41-15-19-46(20-16-41)85-52-22-18-44(63)36-49(52)64/h6-7,10,13,15-22,34,36,39,45,50-51,55,67H,8-9,11-12,14,23-33,35,37-38,65H2,1-5H3,(H2,66,74)(H,68,76)(H,69,75)/t39-,45+,50+,51-,55+/m0/s1
InChIKeyZYNKGHHFEDYPKB-HQBWEIPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN[CH](C)C(=O)N[CH](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCOC(=O)N3CCC[CH](C3)n4nc(c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[CH]1C(=O)N[CH]7CCCc8ccccc78)C(C)(C)C
ACDLabs 12.01C(OCCOCCOCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)=O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)cc5F)cc6)n7)N)C8)=O
OpenEye OEToolkits 2.0.7CC(C(=O)NC(C(=O)N1Cc2cc(ccc2CC1C(=O)NC3CCCc4c3cccc4)OCCOCCOCCOCCOCCOC(=O)N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)NC
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[C@@H]3CCCc4c3cccc4)OCCOCCOCCOCCOCCOC(=O)N5CCC[C@H](C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)NC
CACTVS 3.385CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCOC(=O)N3CCC[C@H](C3)n4nc(c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[C@H]1C(=O)N[C@@H]7CCCc8ccccc78)C(C)(C)C
FormulaC62 H79 F2 N9 O12
Name14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6w8i Chain C Residue 701 [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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PDB6w8i Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Resolution3.8 Å
Binding residue
(original residue number in PDB)		V416 A428 K430 I472 T474 Y476 M477 G480 C481 N484 L528 S538 D539 F540 L542
Binding residue
(residue number reindexed from 1)		V22 A34 K36 I78 T80 Y82 M83 G86 C87 N90 L134 S144 D145 F146 L148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D127 R131 N132 D145
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:6w8i, PDBe:6w8i, PDBj:6w8i
PDBsum6w8i
PubMed
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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