Structure of PDB 6sq8 Chain C Binding Site BS01

Receptor Information
>6sq8 Chain C (length=489) Species: 531310 (Marinactinospora thermotolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAMGYARRVMDGIGEVAVTGAGGSVTGARLRHQVRLLAHALTEAGIPPGR
GVACLHANTWRAIALRLAVQAIGCHYVGLRPTAAVTEQARAIAAADSAAL
VFEPSVEARAADLLERVSVPVVLSLGPTSRGRDILAASTPLRYREHPEGI
AVVAFTSTPKGVAHSSTAMSACVDAAVSMYGRGPWRFLIPIPLSDLGGEL
AQCTLATGGTVVLLEEFQPDAVLEAIERERATHVFLAPNWLYQLAEHPAL
PRSDLSSLRRVVYGGAPAVPSRVAAARERMGAVLMQNYGTQEAAFIAALT
PDDHARRELLTAVGRPLPHVEVEIRDDSGGTLPRGAVGEVWVRSPMTMSG
YWRDPERTAQVLSGGWLRTGDVGTFDEDGHLHLTDRLQDIIIVEAYNVYS
RRVEHVLTEHPDVRAAAVVGVPDPDSGEAVCAAVVVADGADPDPEHLRAL
VRDHLGDLHVPRRVEFVRSIPVTPAGKPDKVKVRTWFTD
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 C 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 N293 G295 T296 A300 F301 K483
Binding residue
(residue number reindexed from 1)		L196 N287 G289 T290 A294 F295 K477
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) T156 D195 Q291 E292 I392 N397 K477
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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