Structure of PDB 8k78 Chain A Binding Site BS01

Receptor Information
>8k78 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTL
LDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICL
RSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLAS
KKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPV
KWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLL
QGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand IDIYC
InChIInChI=1S/C20H20FN7O2/c1-3-27-10-13-12(8-22)14(21)4-5-15(13)30-11(2)9-24-20(29)17-18(23)26-28-7-6-16(27)25-19(17)28/h4-7,11H,3,9-10H2,1-2H3,(H2,23,26)(H,24,29)/t11-/m0/s1
InChIKeyUUDPUQDMSHQSKH-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1Cc2c(ccc(c2C#N)F)OC(CNC(=O)c3c(nn4c3nc1cc4)N)C
OpenEye OEToolkits 2.0.7CCN1Cc2c(ccc(c2C#N)F)O[C@H](CNC(=O)c3c(nn4c3nc1cc4)N)C
CACTVS 3.385CCN1Cc2c(O[C@@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
CACTVS 3.385CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
FormulaC20 H20 F N7 O2
NameElzovantinib;
(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile;
TPX-0022
ChEMBL
DrugBank
ZINC
PDB chain8k78 Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8k78 Structural insight into the macrocyclic inhibitor TPX-0022 of c-Met and c-Src.
Resolution2.67 Å
Binding residue
(original residue number in PDB)
I1084 A1108 L1157 Y1159 M1160 M1211 A1221 D1222 A1226 Y1230
Binding residue
(residue number reindexed from 1)
I37 A61 L110 Y112 M113 M164 A174 D175 A179 Y183
Annotation score1
External links
PDB RCSB:8k78, PDBe:8k78, PDBj:8k78
PDBsum8k78
PubMed38074469
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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