Structure of PDB 3zbf Chain A Binding Site BS01

Receptor Information
>3zbf Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IENLPAFPREKLTLRLLLGSGEVYEGTAVDILGVGSGEIKVAVKTLKKGS
TDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGGDLLT
YLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCL
VSVKDYTSPRIVKIGDFGLARDIYLPVRWMAPESLMDGIFTTQSDVWSFG
ILIWEILTLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCW
AQEPDQRPTFHRIQDQLQLFRNFFLNSIYKS
Ligand information
Ligand IDVGH
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKeyKTEIFNKAUNYNJU-GFCCVEGCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(F)c(Cl)c1C(Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4)C
OpenEye OEToolkits 1.6.1C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
CACTVS 3.352C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
OpenEye OEToolkits 1.6.1CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
CACTVS 3.352C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
FormulaC21 H22 Cl2 F N5 O
Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;
CRIZOTINIB
ChEMBLCHEMBL601719
DrugBankDB08865
ZINCZINC000035902489
PDB chain3zbf Chain A Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3zbf Acquired Resistance to Crizotinib from a Mutation in Cd74-Ros1
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L1951 A1978 M2029 G2032 D2033 N2084 L2086 G2101 D2102 S2229
Binding residue
(residue number reindexed from 1)		L18 A42 M93 G96 D97 N148 L150 G165 D166 S281
Annotation score1
Binding affinityMOAD: Ki=2.1nM
PDBbind-CN: -logKd/Ki=7.52,IC50=30nM
BindingDB: IC50=6.5nM,Kd=4.1nM,Ki=0.600000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D2079 A2081 R2083 N2084 D2102
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D166
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3zbf, PDBe:3zbf, PDBj:3zbf
PDBsum3zbf
PubMed23724914
UniProtP08922|ROS1_HUMAN Proto-oncogene tyrosine-protein kinase ROS (Gene Name=ROS1)

[Back to BioLiP]