Structure of PDB 6kc0 Chain A Binding Site BS01

Receptor Information
>6kc0 Chain A (length=674) Species: 83332,523850 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIDELTALGGLLHDIGKPVQRAGLYSGDHSTQGARFLRDLAENTGRAEY
ELLSLFSEFHNDELMIRRIKELSPERFGLTMEDVLNALWIVYEADNLAPQ
ASRPLYSVFNPGKAYPWAELDFEKELPVPGDVFSIRSQDYRELVKRLWEE
LSKAKLRSDRLLPVLEKYLTFVSSVTSEGNIISLYDHMRMTSAIALAMLR
AGCTAEDVRSGRCRKEKRFLLIEGDFSGIQDFIYRVSGKGTLKYLRARSA
YLELIGWDVVLEILSRLGLTRANVVFNAGGHFMIIAQNTPDAVKELEEIR
AKAVEWLYREFESDLYLAIEWEPVSGREFGREGGKNLFAEARKRLKHKLT
VRKLKRFCPVCGRCPTCNRLVSLGGNLPKLLGFGRTAKNDAGVLVEGPFS
GFVPYLQGGRPVGEQILVKNTLNPGEIPESAQFVPYFVADYFKARLGVLR
LDVDNLGQAFTHGFGKFNTISRTAAFSRMLSLFFRQHINYVLARPKLRPI
TGDDPARPREATIIYSGGDDVFVVGAWDDVIEFGIELRERFHEFTQGKLT
VSAGIGMFPDKYPISVMAREVGDLEDAAKSLPGKNGVALFDREFTFGWDE
LLSKVIEEKYRHIADYFSGNEERGMAFIYKLLEWVYFLTPFQQFANRLHQ
WFQDPTDAKQLKTALHLYIYRTRK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6kc0 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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PDB6kc0 Mycobacterium tuberculosis CRISPR/Cas system Csm1 holds clues to the evolutionary relationship between DNA polymerase and cyclase activity.
Resolution2.295 Å
Binding residue
(original residue number in PDB)		S241 I243 Q244 S263 L266 G293 K367 Y623 D628
Binding residue
(residue number reindexed from 1)		S227 I229 Q230 S249 L252 G279 K353 Y515 D520
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.-
3.1.-.-
External links
PDB RCSB:6kc0, PDBe:6kc0, PDBj:6kc0
PDBsum6kc0
PubMed33352158
UniProtB6YWB8|CAS10_THEON CRISPR system single-strand-specific deoxyribonuclease Cas10/Csm1 (subtype III-A) (Gene Name=csm1);
P71629

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