Structure of PDB 6kbd Chain A Binding Site BS02

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 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		F290 A292 D555 V556 N558 L559 G560 F563 S585 G626 D627 K687 K692
Binding residue
(residue number reindexed from 1)		F265 A267 D431 V432 N434 L435 G436 F439 S453 G494 D495 K555 K560
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

[Back to BioLiP]