Structure of PDB 4ci0 Chain C Binding Site BS02

Receptor Information
>4ci0 Chain C (length=280) Species: 145263 (Methanothermobacter marburgensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLGTYKEIVSARSTDREIQKLAQDGGIVTGLLAYALDEGIIEGAVVAGPG
EEFWKPQPMVAMSSDELKAAAGTKYTFSPNVMMLKKAVRQYGIEKLGTVA
IPCQTMGIRKMQTYPFGVRFLADKIKLLVGIYCMENFPYTSLQTFICEKL
GVSMELVEKMDIGKGKFWVYTQDDVLTLPLKETHGYEQAGCKICKDYVAE
LADVSTGSVGSPDGWSTVITRTDAGDSIFKQAVEAGLFETKPIEEVKPGL
GLLEKLAAQKKEKAEKNIAARKEMGLPTPF
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 chain4ci0 Chain C Residue 1283 [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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PDB4ci0 Atomic Model of the F420-Reducing [Nife] Hydrogenase by Electron Cryo-Electron Microscopy Using a Direct Electron Detector.
Resolution3.36 Å
Binding residue
(original residue number in PDB)		Q24 D25 G26 G27 I28 V29 T30 V47 A48 G73 K75 Y76 N81 I102 Q105 I132 Y133 C134 N137 Y198 T207 G208 S209
Binding residue
(residue number reindexed from 1)		Q23 D24 G25 G26 I27 V28 T29 V46 A47 G72 K74 Y75 N80 I101 Q104 I131 Y132 C133 N136 Y197 T206 G207 S208
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.98.1: coenzyme F420 hydrogenase.
Gene Ontology
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

View graph for
Molecular Function
External links
PDB RCSB:4ci0, PDBe:4ci0, PDBj:4ci0
PDBsum4ci0
PubMed24569482
UniProtD9PYF6

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