Structure of PDB 1rhc Chain A Binding Site BS01

Receptor Information

>1rhc Chain A (length=330) Species: 2200 (Methanoculleus thermophilus)

MKTQIGYFASLEQYRPMDALEQAIRAEKVGFDSVWVDDHFHPWYHDNAQS
AQAWAWMGAALQATKKVFISTCITCPIMRYNPAIVAQTFATLRQMYPGRV
GVAVGAGEAMNEVPVTGEWPSVPVRQDMTVEAVKVMRMLWESDKPVTFKG
DYFTLDKAFLYTKPDDEVPLYFSGMGPKGAKLAGMYGDHLMTVAAAPSTL
KNVTIPKFEEGAREAGKDPSKMEHAMLIWYSVDPDYDKAVEALRFWAGCL
VPSMFKYKVYDPKEVQLHANLVHCDTIKENYMCATDAEEMIKEIERFKEA
GINHFCLGNSSPDVNFGIDIFKEVIPAVRD

Ligand information

• Ligand ID: F42
• InChI: InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
• InChIKey: GEHSZWRGPHDXJO-NALJQGANSA-N
• SMILES:
  CACTVS 3.385: C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.5: C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
  OpenEye OEToolkits 1.7.5: CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
  CACTVS 3.385: C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
  ACDLabs 10.04: O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
• Formula: C29 H36 N5 O18 P
• Name: COENZYME F420
• DrugBank: DB03913
• ZINC: ZINC000198210272
• PDB chain: 1rhc Chain A Residue 351

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rhc Coenzyme binding in f(420)-dependent secondary alcohol dehydrogenase, a member of the bacterial luciferase family.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D37 D38 H39 C72 I73 G107 E108 Q126 S173 M175 G176 P177 K178 G179 M191 T192 V193 K256
• Binding residue (residue number reindexed from 1): D37 D38 H39 C72 I73 G107 E108 Q126 S173 M175 G176 P177 K178 G179 M191 T192 V193 K256
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H39 W43 E108
• Catalytic site (residue number reindexed from 1): H39 W43 E108
• Enzyme Commision number: 1.1.99.-

Gene Ontology

Molecular Function

• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

External links

• PDB: RCSB:1rhc, PDBe:1rhc, PDBj:1rhc
• PDBsum: 1rhc
• PubMed: 15016352
• UniProt: O93734