Structure of PDB 1fbz Chain B Binding Site BS01

Receptor Information
>1fbz Chain B (length=104) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFCLSVRDFDQ
NQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSR
PCQT
Ligand information
Ligand IDCC1
InChIInChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
InChIKeySPSGYTWOIGAABK-DQEYMECFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[CH]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N
ACDLabs 10.04O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O
FormulaC30 H41 N3 O10 P2
Name{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
ChEMBL
DrugBankDB01830
ZINCZINC000003976478
PDB chain1fbz Chain B Residue 350 [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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PDB1fbz Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R212 R232 S236 C242 H258 Y259 K260 G293
Binding residue
(residue number reindexed from 1)		R12 R32 S36 C42 H58 Y59 K60 G93
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1fbz, PDBe:1fbz, PDBj:1fbz
PDBsum1fbz
PubMed10944210
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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