Structure of PDB 2vwi Chain B Binding Site BS02

Receptor Information
>2vwi Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWSINRDDYELQEVIGSAVVQAAYCAPKKEKVAIKRINLEKCQTSMDELL
KEIQAMSQCHHPNIVSYYTSFVVKDELWLVMKLLSGGSVLDIIKHIVAKG
EHKSGVLDESTIATILREVLEGLEYLHKNGQIHRDVKAGNILLGEDGSVQ
IADFGVSAFLATGGDTPCWMAPEVMEQVRGYDFKADIWSFGITAIELATG
AAPYHKYPPMKVLMLTLQNDPPSLETGMLKKYGKSFRKMISLCLQKDPEK
RPTAAELLRHKFFQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2vwi Chain B Residue 1295 [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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PDB2vwi Structure of the Osr1 Kinase, a Hypertension Drug Target.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G24 S25 V31 A44 M92 L95 L153 D164
Binding residue
(residue number reindexed from 1)		G16 S17 V20 A33 M81 L84 L142 D153
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 G150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D135 K137 G139 N140 D153 T166
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vwi, PDBe:2vwi, PDBj:2vwi
PDBsum2vwi
PubMed18831043
UniProtO95747|OXSR1_HUMAN Serine/threonine-protein kinase OSR1 (Gene Name=OXSR1)

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