Structure of PDB 6kc0 Chain A Binding Site BS02

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 902 [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)		A292 H295 V556 D557 N558 L559 G560 F563 S585 G626 D627 K692
Binding residue
(residue number reindexed from 1)		A278 H281 V453 D454 N455 L456 G457 F460 S477 G518 D519 K584
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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