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Receptor Information

>3zfs Chain C (length=278) Species: 145263 (Methanothermobacter marburgensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LGTYKEIVSARSTDREIQKLAQDGGIVTGLLAYALDEGIIEGAVVAGPGE
EFWKPQPMVAMSSDELKAAAGTKYTFSPNVMMLKKAVRQYGIEKLGTVAI
PCQTMGIRKMQTYPFGVRFLADKIKLLVGIYCMENFPYTSLQTFICEKLG
VSMELVEKMDIGKGKFWVYTQDDVLTLPLKETHGYEQAGCKICKDYVAEL
ADVSTGSVGSPDGWSTVITRTDAGDSIFKQAVEAGLFETKPIEEVKPGLG
LLEKLAAQKKEKAEKNIAARKEMGLPTP

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

Software	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

PDB chain

3zfs Chain C Residue 285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3zfs De Novo Modeling of the F420-Reducing [Nife]-Hydrogenase from a Methanogenic Archaeon by Cryo-Electron Microscopy
Resolution	4.0 Å
Binding residue (original residue number in PDB)	S209 V210 S217
Binding residue (residue number reindexed from 1)	S207 V208 S215
Annotation score	1

Enzyme Commision number

1.12.98.1: coenzyme F420 hydrogenase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0016151	nickel cation binding
GO:0016491	oxidoreductase activity
GO:0046872	metal ion binding
GO:0050454	coenzyme F420 hydrogenase activity
GO:0050660	flavin adenine dinucleotide binding
GO:0051536	iron-sulfur cluster binding
GO:0051539	4 iron, 4 sulfur cluster binding
GO:0052592	oxidoreductase activity, acting on CH or CH2 groups, with an iron-sulfur protein as acceptor

PDB	RCSB:3zfs, PDBe:3zfs, PDBj:3zfs
PDBsum	3zfs
PubMed	23483797
UniProt	D9PYF6

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Structure of PDB 3zfs Chain C Binding Site BS01