Structure of PDB 6agx Chain C Binding Site BS01

Receptor Information
>6agx Chain C (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAV
KMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLRARRPNRVPEEQMTFKDLVSCTYQLARGMEYLASQKCIHR
DLTARNVLVTENNVMKIADFGLARDIYKKTTNGRLPVKWMAPEALFDRVY
THQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTN
ELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLT
Ligand information
Ligand ID9WX
InChIInChI=1S/C23H25N5O6S/c1-4-34-22(29)14-27-13-21(25-15-27)35(30,31)28-8-7-20-23(28)26-17(12-24-20)6-5-16-9-18(32-2)11-19(10-16)33-3/h7-13,15H,4-6,14H2,1-3H3
InChIKeyGMHRLLCUAFMSGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC
CACTVS 3.385CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23
ACDLabs 12.01CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc2cc3)CCc4cc(cc(c4)OC)OC)=O
FormulaC23 H25 N5 O6 S
Nameethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
ChEMBL
DrugBank
ZINC
PDB chain6agx Chain C Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6agx The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L487 G488 A515 K517 E534 I548 V564 A567 L633 A643 D644 F645
Binding residue
(residue number reindexed from 1)		L21 G22 A49 K51 E68 I82 V98 A101 L158 A168 D169 F170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D626 R630 N631 D644
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6agx, PDBe:6agx, PDBj:6agx
PDBsum6agx
PubMed
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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