Structure of PDB 6sq8 Chain A Binding Site BS01

Receptor Information
>6sq8 Chain A (length=486) Species: 531310 (Marinactinospora thermotolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAMGYARRVMDGIGEVAVTGAGGSVTGARLRHQVRLLAHALTEAGIPPGR
GVACLHANTWRAIALRLAVQAIGCHYVGLRPTAAVTEQARAIAAADSAAL
VFEPSVEARAADLLERVSVPVVLSLGPTSRGRDILATPLRYREHPEGIAV
VAFTGTPKGVAHSSTAMSACVDAAVSMYGRGPWRFLIPIPLSDLGGELAQ
CTLATGGTVVLLEEFQPDAVLEAIERERATHVFLAPNWLYQLAEHPALPR
SDLSSLRRVVYGGAPAVPSRVAAARERMGAVLMQNYGTQEAAFIAALTPD
DHARRELLTAVGRPLPHVEVEIRDDSGGTLPRGAVGEVWVRSPMTMSGYW
RDPERTAQVLSGGWLRTGDVGTFDEDGHLHLTDRLQDIIIVEAYNVYSRR
VEHVLTEHPDVRAAAVVGVPDPDSGEAVCAAVVVADGADPDPEHLRALVR
DHLGDLHVPRRVEFVRSIPVTPAGKPDKVKVRTWFT
Ligand information
Ligand IDEQ2
InChIInChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
InChIKeyRMLMLEMGHAUXDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2
FormulaC14 H10 N2 O3
Name1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
ChEMBLCHEMBL1682930
DrugBank
ZINC
PDB chain6sq8 Chain A Residue 501 [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)		L202 G295 T296 A300 F301
Binding residue
(residue number reindexed from 1)		L194 G287 T288 A292 F293
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T158 D201 Q297 E298 I398 N403 K483
Catalytic site (residue number reindexed from 1) T154 D193 Q289 E290 I390 N395 K475
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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