Structure of PDB 3d94 Chain A Binding Site BS02

Receptor Information
>3d94 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]
VYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTV
NEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRG
DLKSYLRSLRPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAED
FTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVW
SFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLLELMR
MCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEEN
Ligand information
Ligand IDD94
InChIInChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
InChIKeyPDJARQSWGDDFHH-PSWAGMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
CACTVS 3.341CN1CCN(CC1)[CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7
ACDLabs 10.04n2c1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C7CC(N6CCN(CC6)C)C7
FormulaC30 H31 N7
Name3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
ChEMBLCHEMBL249295
DrugBank
ZINC
PDB chain3d94 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d94 Small-molecule inhibition and activation-loop trans-phosphorylation of the IGF1 receptor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L975 Q977 F980 V983 A1001 K1003 F1017 M1024 V1033 M1049 M1052 D1056 X1112 G1122 D1123 F1124
Binding residue
(residue number reindexed from 1)		L20 Q22 F25 V28 A46 K48 F62 M69 V78 M94 M97 D101 X146 G156 D157 F158
Annotation score1
Binding affinityMOAD: Ki=157nM
PDBbind-CN: -logKd/Ki=6.80,Ki=157nM
BindingDB: IC50=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1105 R1109 N1110 D1123 E1132
Catalytic site (residue number reindexed from 1) D139 R143 N144 D157 E166
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:3d94, PDBe:3d94, PDBj:3d94
PDBsum3d94
PubMed18566589
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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