Structure of PDB 8x2a Chain A Binding Site BS01

Receptor Information
>8x2a Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GELKREEITLLKELGSGQFGVVQLGKWKGQYDVAVKMIKEGSMSEDEFFQ
EAQTMMKLSHPKLVKFYGVCSKEYPIYIVTEYISNGCLLNYLRSHGKGLE
PSQLLEMCYDVCEGMAFLESHQFIHRDLAARNCLVDRDLCVKVSDFGMTR
YVLDDQYVGTKFPVKWSAPEVFHYFKYSSKSDVWAFGILMWEVFSLGKQP
YDLYDNSQVVLKVSQGHRLYRPHLASDTIYQIMYSCWHELPEKRPTFQQL
LSSIEPLRE
Ligand information
Ligand IDLTJ
InChIInChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1
InChIKeyBCSXUDNOTSZTNK-BPJJOFIESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O
OpenEye OEToolkits 2.0.7CC=CC(=O)NC1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F
CACTVS 3.385C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23
OpenEye OEToolkits 2.0.7C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F
CACTVS 3.385CC=CC(=O)N[CH]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23
FormulaC20 H25 F N4 O2
Name4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8x2a Chain A 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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PDB8x2a The Crystal Structure of BMX from Biortus.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		G424 V431 A443 Y491 I492 G495 C496 N499 L543
Binding residue
(residue number reindexed from 1)		G15 V22 A34 Y82 I83 G86 C87 N90 L134
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
View graph for
Biological Process
External links
PDB RCSB:8x2a, PDBe:8x2a, PDBj:8x2a
PDBsum8x2a
PubMed
UniProtP51813|BMX_HUMAN Cytoplasmic tyrosine-protein kinase BMX (Gene Name=BMX)

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