Structure of PDB 6sq8 Chain E Binding Site BS02

Receptor Information
>6sq8 Chain E (length=494) Species: 531310 (Marinactinospora thermotolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGYARRVMDGIGEVAVTGAGGSVTGARLRHQVRLLAHALTEAGIPPGRGV
ACLHANTWRAIALRLAVQAIGCHYVGLRPTAAVTEQARAIAAADSAALVF
EPSVEARAADLLERVSVPVVLSLGPTSRGRDIAASVPEGTPLRYREHPEG
IAVVAFTSGTTGTPKGVAHSSTAMSACVDAAVSMYGRGPWRFLIPIPLSD
LGGELAQCTLATGGTVVLLEEFQPDAVLEAIERERATHVFLAPNWLYQLA
EHPALPRSDLSSLRRVVYGGAPAVPSRVAAARERMGAVLMQNYGTQEAAF
IAALTPDDHARRELLTAVGRPLPHVEVEIRDDSGGTLPRGAVGEVWVRSP
MTMSGYWRDPERTAQVLSGGWLRTGDVGTFDEDGHLHLTDRLQDIIIVEA
YNVYSRRVEHVLTEHPDVRAAAVVGVPDPDSGEAVCAAVVVADGADPDPE
HLRALVRDHLGDLHVPRRVEFVRSIPVTPAGKPDKVKVRTWFTD
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6sq8 Chain E Residue 502 [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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PDB6sq8 Biocatalytic Synthesis of Moclobemide Using the Amide Bond Synthetase McbA Coupled with an ATP Recycling System.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		G271 A272 P273 Q292 Y294 T296 D377 N403
Binding residue
(residue number reindexed from 1)		G270 A271 P272 Q291 Y293 T295 D376 N402
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T158 D201 Q297 E298 I398 N403 K483
Catalytic site (residue number reindexed from 1) T157 D200 Q296 E297 I397 N402 K482
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:6sq8, PDBe:6sq8, PDBj:6sq8
PDBsum6sq8
PubMed32337091
UniProtR4R1U5

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