BioLiP

Receptor Information

>2hy8 Chain 1 (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAI
RQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLA
GGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLG
MDGSVKLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIW
SLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFL
NRCLDMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT

Ligand ID

1ST

InChI

InChI=1S/C28H24N4O4/c1-28-26(35-3)17(29-2)11-20(36-28)31-18-9-8-13(33)10-15(18)22-23-16(12-30-27(23)34)21-14-6-4-5-7-19(14)32(28)25(21)24(22)31/h4-10,12,17,20,26,29,33H,11H2,1-3H3/t17-,20-,26-,28+/m1/s1

InChIKey

JTLFDPIJDGKVHW-FYTWVXJKSA-N

SMILES

Software	SMILES
CACTVS 3.341	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35
CACTVS 3.341	CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35
OpenEye OEToolkits 1.5.0	CC12C(C(CC(O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC
OpenEye OEToolkits 1.5.0	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC
ACDLabs 10.04	O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7cc(O)ccc67)CC(NC)C8OC)C

Formula

C28 H24 N4 O4

Name

(5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE;
3-HYDROXYSTAUROSPORINE

PDB chain

2hy8 Chain 1 Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2hy8 Crystal Structure of the Complex Between Human Pak1-kinase and 3-Hydroxystaurosporine
Resolution	2.0 Å
Binding residue (original residue number in PDB)	I276 V284 A297 R299 V328 M344 E345 Y346 L347 D393 L396
Binding residue (residue number reindexed from 1)	I28 V36 A49 R51 V80 M96 E97 Y98 L99 D145 L148
Annotation score	1

Catalytic site (original residue number in PDB)	N394 D407 T427
Catalytic site (residue number reindexed from 1)	N146 D159 T179
Enzyme Commision number	2.7.11.1: non-specific serine/threonine protein kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:2hy8, PDBe:2hy8, PDBj:2hy8
PDBsum	2hy8
PubMed
UniProt	Q13153\|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

[Back to BioLiP]

Structure of PDB 2hy8 Chain 1 Binding Site BS01