Structure of PDB 4aw5 Chain A Binding Site BS01

Receptor Information
>4aw5 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTER
QRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLR
LNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKV
SDFGIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQ
DVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKM
IRNPASLKIVA
Ligand information
Ligand ID30K
InChIInChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
InChIKeyLETIJBVXDGOQFG-DQSJHHFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1CCC(CC1)Nc2ccc3NC(=O)C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)c6ccccc6
OpenEye OEToolkits 1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)C(=C(c4ccccc4)c5[nH]c6ccc(cc6n5)OC)C(=O)N3
OpenEye OEToolkits 1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]c6ccc(cc6n5)OC)/C(=O)N3
CACTVS 3.385CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6
ACDLabs 12.01O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
FormulaC30 H31 N5 O2
Name(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
ChEMBL
DrugBank
ZINCZINC000084690881
PDB chain4aw5 Chain A Residue 1365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aw5 The Design, Synthesis, and Biological Evaluation of Potent Receptor Tyrosine Kinase Inhibitors.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		I97 A121 K123 M172 E173 G175 L223
Binding residue
(residue number reindexed from 1)		I15 A39 K41 M90 E91 G93 L141
Annotation score1
Binding affinityMOAD: ic50=765nM
PDBbind-CN: -logKd/Ki=6.12,IC50=765nM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 A218 R220 N221 D234 P259
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 P156
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: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:4aw5, PDBe:4aw5, PDBj:4aw5
PDBsum4aw5
PubMed22765894
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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