Structure of PDB 8qcj Chain A Binding Site BS01

Receptor Information
>8qcj Chain A (length=458) Species: 234621 (Rhodococcus erythropolis PR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTHYDLAIIGSGSGNSLPDERFDGKKIAILEEGTFGGTCLNVGCIPTKMF
VYAAEVARTITTAEKYGVDATLDGVRWSDIVKRVFGRIDPISAGGERYRS
EDSPNTTVYRGHATFTGDKTIDTGTGETITADQVVIAAGSRPIIPEEIAS
SGVKYYTNEDIMRLPELPEHLVIVGSGFIATEFAHVFSALGSRVSIIGRS
QRLLRHLDDEISERFTELAEQKWDVHLGSPLTSVRGDGDNIAVELANGTV
VSGDVLLVAVGRQPNGDLLGLDKAGVELDDKGSVVVDEYQRTTAEGVFAL
GDVSSPYQLKHVANHEARVVQHNLLQDAWKDTSGLRSTDHRFVPAAVFTD
PQIADVGMTEKQARDAGLDITVKVQAYGDVAYGWAMEDQEGICKVIAERG
TGRILGAHVMGTQAPTVIQPLIQAMSFGLSAQDMARGQYWIHPALAEVVE
NALLGLDI
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8qcj 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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PDB8qcj The crystal structure of mycothiol disulfide reductase (Mtr) provides mechanistic insight into the specific low-molecular-weight thiol reductase activity of Actinobacteria.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G10 G12 L30 E31 E32 G37 T38 G43 A113 A138 G139 N158 F178 I179 D302 Q308 L309 K310 H311
Binding residue
(residue number reindexed from 1)		G10 G12 L30 E31 E32 G37 T38 G43 A113 A138 G139 N158 F178 I179 D302 Q308 L309 K310 H311
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.15: mycothione reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050627 mycothione reductase activity

View graph for
Molecular Function
External links
PDB RCSB:8qcj, PDBe:8qcj, PDBj:8qcj
PDBsum8qcj
PubMed38372589
UniProtC0ZY75

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