Structure of PDB 3hng Chain A Binding Site BS01

Receptor Information
>3hng Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVPLDEQCERPYDASKWEFARERLKLGKSLGRGAFGKVVQASAFGIKKSP
TCRTVAVKMLKEGATASEYKALMTELKILTHIGHHLNVVNLLGACTKQGG
PLMVIVEYCKYGNLSNYLKSKRKEPITMEDLISYSFQVARGMEFLSSRKC
IHRDLAARNILLSENNVVKICDFGLARDIYKNPDYVRKTRLPLKWMAPES
IFDKIYSTKSDVWSYGVLLWEIFSLGGSPYPGVQMDEDFCSRLREGMRMR
APEYSTPEIYQIMLDCWHRDPKERPRFAELVEKLGDLL
Ligand information
Ligand ID8ST
InChIInChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
InChIKeyGGPZCOONYBPZEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)NC(=O)c3c(NCc2ccncc2)cccc3
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3
CACTVS 3.341Clc1ccc(NC(=O)c2ccccc2NCc3ccncc3)cc1
FormulaC19 H16 Cl N3 O
NameN-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
ChEMBLCHEMBL101683
DrugBankDB07288
ZINCZINC000000008732
PDB chain3hng Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hng Crystal structure of VEGFR1 in complex with N-(4-Chlorophenyl)-2-((pyridin-4-ylmethyl)amino)benzamide
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K861 E878 V909 Y911 C912 L1029 C1039 D1040 F1041
Binding residue
(residue number reindexed from 1)		K58 E75 V106 Y108 C109 L161 C171 D172 F173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,IC50=0.18uM
BindingDB: IC50=180nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1022 A1024 R1026 N1027 D1040
Catalytic site (residue number reindexed from 1) D154 A156 R158 N159 D172
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3hng, PDBe:3hng, PDBj:3hng
PDBsum3hng
PubMed
UniProtP17948|VGFR1_HUMAN Vascular endothelial growth factor receptor 1 (Gene Name=FLT1)

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