Structure of PDB 6kbd Chain A Binding Site BS01

Receptor Information
>6kbd Chain A (length=616) Species: 83332,523850 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDELTALGGLLHDIGKPVQRAGLDHSTQGARFLRDLAENTGRAEYELLSL
FSEFLMIRRIKELSPERFGLTMEDVLNALWIVYEADNLASSRPLYSVFNP
GKAYPWAELDFEKELPVPGDVFSIRSQDYRELVKRLWEELSKAKLRSDRL
LPVLEKYLTFVSSVTSEGNIISLYDHMRMTSAIALAMLRAGCTAEDVRSG
RCRKEKRFLLIEGDFSGIQDFIYRVSGKGTLKYLRARSAYLELIGWDVVL
EILSRLGLTRANVVFNAGGHFMIIAQNTPDAVKELEEIRAKAVEWLYREF
ESDLYLAIEWEPVSGREFGRENLFAEARKRLKHKLTVRKLKCPTCNRLVS
LGGNLPKLLGFGRTAKNDAGVLVEGPFSGFVPYLQGGRPVGEQILVKNTL
NPGEIPESAQFVPYFVADYFKKARLGVLRLDVDNLGQAFTHGFNTISRTA
AFSRMLSLFFRQHINYVLARPKLRPITGDDPARPREATIIYSGGDDVFVV
GAWDDVIEFGIELRERFHEFTQGKLTVSAGIGMFPDKYPISVMAREVGDL
EDAAKSLPGKNGVALFDREFTFGWDELLSKVIEEKYAFIYKLLELLPTDA
KQLKTALHLYIYRTRK
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain6kbd Chain A Residue 901 [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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PDB6kbd Mycobacterium tuberculosis CRISPR/Cas system Csm1 holds clues to the evolutionary relationship between DNA polymerase and cyclase activity.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F240 S241 G242 I243 I247 S263 L266 Y623 D628
Binding residue
(residue number reindexed from 1)		F215 S216 G217 I218 I222 S238 L241 Y491 D496
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.-
3.1.-.-
External links
PDB RCSB:6kbd, PDBe:6kbd, PDBj:6kbd
PDBsum6kbd
PubMed33352158
UniProtB6YWB8|CAS10_THEON CRISPR system single-strand-specific deoxyribonuclease Cas10/Csm1 (subtype III-A) (Gene Name=csm1);
P71629

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