BioLiP

Receptor Information

>3bea Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKV
VEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENI
VNLLGACTHGGPVLVITEYCCYGDLLNFLRRKSRVLSTLSTRDLLHFSSQ
VAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIV
KGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILV
NSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQ
EQAQEDRRER

Ligand ID

IXH

InChI

InChI=1S/C29H31N7O2/c1-17-14-35(15-18(2)32-17)22-10-7-21(8-11-22)33-29-31-13-24-26(37)25(27(30)38)16-36(28(24)34-29)23-9-6-19-4-3-5-20(19)12-23/h6-13,16-18,32H,3-5,14-15H2,1-2H3,(H2,30,38)(H,31,33,34)/t17-,18+

InChIKey

AHBSXTVFKVCNCE-HDICACEKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6
CACTVS 3.341	C[C@H]1CN(C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2
ACDLabs 10.04	O=C(N)C4=CN(c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc5)N6CC(NC(C6)C)C
CACTVS 3.341	C[CH]1CN(C[CH](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2
OpenEye OEToolkits 1.5.0	C[C@H]1CN(C[C@H](N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6

Formula

C29 H31 N7 O2

Name

8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide

PDB chain

3bea Chain A Residue 923 [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	3bea Design and synthesis of a pyrido[2,3-d]pyrimidin-5-one class of anti-inflammatory FMS inhibitors.
Resolution	2.02 Å
Binding residue (original residue number in PDB)	L588 G589 A614 K616 T663 Y665 C666 G669 L785 F797 A800 R801
Binding residue (residue number reindexed from 1)	L42 G43 A68 K70 T117 Y119 C120 G123 L174 F186 A189 R190
Annotation score	1
Binding affinity	MOAD: ic50=0.007uM PDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM

Catalytic site (original residue number in PDB)	D778 A780 R782 N783 D796 N805 N814
Catalytic site (residue number reindexed from 1)	D167 A169 R171 N172 D185 N194 N203
Enzyme Commision number	2.7.10.1: receptor protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0004714	transmembrane receptor protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation
GO:0007169	cell surface receptor protein tyrosine kinase signaling pathway

PDB	RCSB:3bea, PDBe:3bea, PDBj:3bea
PDBsum	3bea
PubMed	18342505
UniProt	P07333\|CSF1R_HUMAN Macrophage colony-stimulating factor 1 receptor (Gene Name=CSF1R); Q02763\|TIE2_HUMAN Angiopoietin-1 receptor (Gene Name=TEK)

[Back to BioLiP]

Structure of PDB 3bea Chain A Binding Site BS01