Structure of PDB 3h4l Chain A Binding Site BS01

Receptor Information
>3h4l Chain A (length=333) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVHRITSGQVITDLTTAVKELVDNSIDANANQIEIIFKDYGLESIECSDN
GDGIDPSNYEFLALKHYTAKVQTLGFRGEALSSLCGIAKLSVITTTSPPK
ADKLEYDMVGHITSKTTTSRNKGTTVLVSQLFHNLPVRQKEFSKTFKRQF
TKCLTVIQGYAIINAAIKFSVWNITPKGKKNLILSTMRNSSMRKNISSVF
GAGGMRGLEEVDLVLDLNPFKNRMLDYKIRVKGYISQNSFGCGRNSKDRQ
FIYVNKRPVEYSTLLKCCNEVYKTFNNVQFPAVFLNLELPMSLIDVNVTP
DKRVILLHNERAVIDIFKTTLSDYYNRQELALP
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 chain3h4l Chain A Residue 397 [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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PDB3h4l Functional residues on the surface of the N-terminal domain of yeast Pms1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N65 A69 G94 I95 L103 G125 R127 G128 L131 T174 K364
Binding residue
(residue number reindexed from 1)		N24 A28 G53 I54 L62 G75 R77 G78 L81 T124 K302
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0030983 mismatched DNA binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006298 mismatch repair
Cellular Component
GO:0032300 mismatch repair complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3h4l, PDBe:3h4l, PDBj:3h4l
PDBsum3h4l
PubMed20138591
UniProtP14242|PMS1_YEAST DNA mismatch repair protein PMS1 (Gene Name=PMS1)

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