Structure of PDB 6h1b Chain A Binding Site BS02

Receptor Information
>6h1b Chain A (length=487) Species: 531310 (Marinactinospora thermotolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAMGYARRVMDGIGEVAVTGAGGSVTGARLRHQVRLLAHALTEAGIPPGR
GVACLHANTWRAIALRLAVQAIGCHYVGLRPTAAVTEQARAIAAADSAAL
VFEPSVEARAADLLERVSVPVVLSLGPTSRGRDILAPEGTPLRYREHPEG
IAVVAFTPKGVAHSSTAMSACVDAAVSMYGRGPWRFLIPIPLSDLGGELA
QCTLATGGTVVLLEEFQPDAVLEAIERERATHVFLAPNWLYQLAEHPALP
RSDLSSLRRVVYGGAPAVPSRVAAARERMGAVLMQNYGTQEAAFIAALTP
DDHARRELLTAVGRPLPHVEVEIRDDSGGTLPRGAVGEVWVRSPMTMSGY
WRDPERTAQVLSGGWLRTGDVGTFDEDGHLHLTDRLQDIIIVEAYNVYSR
RVEHVLTEHPDVRAAAVVGVPDPDSGEAVCAAVVVADGADPDPEHLRALV
RDHLGDLHVPRRVEFVRSIPVTPAGAPDKVKVRTWFT
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 chain6h1b Chain A 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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PDB6h1b The Broad Aryl Acid Specificity of the Amide Bond Synthetase McbA Suggests Potential for the Biocatalytic Synthesis of Amides.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L202 G271 G295 T296 A300 F301
Binding residue
(residue number reindexed from 1)		L195 G264 G288 T289 A293 F294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T158 D201 Q297 E298 I398 N403 A483
Catalytic site (residue number reindexed from 1) T157 D194 Q290 E291 I391 N396 A476
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:6h1b, PDBe:6h1b, PDBj:6h1b
PDBsum6h1b
PubMed30035356
UniProtR4R1U5

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