Structure of PDB 4at3 Chain A Binding Site BS01

Receptor Information
>4at3 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDTFVQHIKRHNIVLKRELGEGAFGKVFLAECYNLCKILVAVKTLASD
NARKDFHREAELLTNLQHEHIVKFYGVCVEGDPLIMVFEYMKHGDLNKFL
RAHGPDAVLMANPPTELTQSQMLHIAQQIAAGMVYLASQHFVHRDLATRN
CLVGENLLVKIGDFGMSRYSTDYYRVGGHTMLPIRWMPPESIMYRKFTTE
SDVWSLGVVLWEIFTYGKQPWYQLSNNEVIECITQGRVLQRPRTCPQEVY
ELMLGCWQREPHMRKNIKGIHTLLQNLAKASPVYLDILG
Ligand information
Ligand IDLTI
InChIInChI=1S/C16H18N4O2S2/c17-13(21)12-14(19-16(18)22)24-20-15(12)23-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11,20H,2,4,6,8H2,(H2,17,21)(H2,18,22)/b19-14-/t11-/m1/s1
InChIKeyBLCWVDAFBKECPI-PFMFLNCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCCCC2SC3=C(C(=NC(=O)N)SN3)C(=O)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCCC[C@H]2SC3=C(/C(=N/C(=O)N)/SN3)C(=O)N
CACTVS 3.385NC(=O)N=C1SNC(=C1C(N)=O)S[CH]2CCCCc3ccccc23
CACTVS 3.385NC(=O)N=C1SNC(=C1C(N)=O)S[C@@H]2CCCCc3ccccc23
ACDLabs 12.01O=C(/N=C3\SNC(SC2c1ccccc1CCCC2)=C3C(=O)N)N
FormulaC16 H18 N4 O2 S2
Name(5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000103548884
PDB chain4at3 Chain A Residue 1839 [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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PDB4at3 The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L560 F565 A586 F633 Y635 M636 G639 N697 L699 G709
Binding residue
(residue number reindexed from 1)		L21 F26 A43 F88 Y90 M91 G94 N150 L152 G162
Annotation score1
Binding affinityMOAD: ic50=0.004uM
PDBbind-CN: -logKd/Ki=8.40,IC50=0.004uM
Enzymatic activity
Catalytic site (original residue number in PDB) D692 A694 R696 N697 D710 S719 L731
Catalytic site (residue number reindexed from 1) D145 A147 R149 N150 D163 S170 L182
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
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4at3, PDBe:4at3, PDBj:4at3
PDBsum4at3
PubMed22902478
UniProtQ16620|NTRK2_HUMAN BDNF/NT-3 growth factors receptor (Gene Name=NTRK2)

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