Structure of PDB 7atu Chain A Binding Site BS01

Receptor Information
>7atu Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPHRIFGEVLGKGCFGQAIKVTHRETGEVMVMKELIRFDEETQRTFLKEV
KVMRCLEHPNVLKFIGVLYKRLNFITEYIKGGTLRGIIKSMDSQYPWSQR
VSFAKDIASGMAYLHSMNIIHRDLNSHNCLVRENKNVVVADFGLARLMYT
VVGNPYWMAPEMINGRSYDEKVDVFSFGIVLCEIIGRVNADPDYLPRTMD
FGLNVRGFLDRYCPPNCPPSFFPITVRCCDLDPEKRPSFVKLEHWLETLR
MHLAGHLPLGPQLEQLDRGFWETYRR
Ligand information
Ligand IDRXN
InChIInChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1
InChIKeyKIBQDIDFPAQGOU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O
CACTVS 3.385CN1C(=O)[C@H](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl
FormulaC24 H22 Cl N5 O4
Name(S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide;
6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide;
LIJTF500025
ChEMBLCHEMBL5202859
DrugBank
ZINC
PDB chain7atu 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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PDB7atu The LIMK1 Kinase Domain Bound To LIJTF500025
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V366 K368 M388 V396 L397 F399 F411 T413 L451 H458 D478 F479
Binding residue
(residue number reindexed from 1)		V31 K33 M53 V61 L62 F64 F74 T76 L114 H121 D141 F142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D460 N462 H464 N465 D478 N512
Catalytic site (residue number reindexed from 1) D123 N125 H127 N128 D141 N154
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7atu, PDBe:7atu, PDBj:7atu
PDBsum7atu
PubMed
UniProtP53667|LIMK1_HUMAN LIM domain kinase 1 (Gene Name=LIMK1)

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