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Structure of PDB 1w1d Chain A Binding Site BS01

Receptor Information
>1w1d Chain A (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGSNIEQYIHDLDSNSFELDLQFSEDEKRLLLEKQAGGNPWHQFVENNL
ILKMGPVDKRKGLFARRRQLLLTEGPHLYYVDPVNKVLKGEIPWSQELRP
EAKNFKTFFVHTPNRTYYLMDPSGNAHKWCRKIQEVWRQRYQS
Ligand information
Ligand ID4IP
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1
InChIKeyCIPFCGZLFXVXBG-CNWJWELYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
OpenEye OEToolkits 1.7.6[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.385O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
CACTVS 3.385O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H16 O18 P4
NameINOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
ChEMBLCHEMBL23552
DrugBankDB01863
ZINCZINC000012494830
PDB chain1w1d Chain A Residue 1552 [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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PDB1w1d Structural Insights Into the Regulation of Pdk1 by Phosphoinositides and Inositol Phosphates
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K465 K467 R472 R474 Y486 K495 R521
Binding residue
(residue number reindexed from 1)		K59 K61 R66 R68 Y80 K89 R115
Annotation score1
Binding affinityMOAD: Ki=0.3uM
PDBbind-CN: -logKd/Ki=6.52,Ki=0.30uM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
External links
PDB RCSB:1w1d, PDBe:1w1d, PDBj:1w1d
PDBsum1w1d
PubMed15457207
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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