Structure of PDB 8q5v Chain K Binding Site BS02

Receptor Information
>8q5v Chain K (length=275) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDAKKVAIYGKGGIGKSTTTQNTAAALAYFFDKKVMIHGCDPKADSTRM
ILHGKPQDTVMDVLREEGEEAVTLEKVRKIGFKDILCVESGGPEPGVGCA
GRGVITAVDMMRELEGYPDDLDNLFFDVLGDVVCGGFAMPLRDGLAQEIY
IVTSGEMMALYAANNIAKGILKYAEQSGVRLGGIICNARNVDGEKELMDE
FCDKLGTKLIHYVPRDNIVQKAEFNKMTVIEFDPECNQAKEYRTLAKNID
ENDELVKPTPMTMDELEELVVKYGL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8q5v Chain K Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q5v Structural comparison of (hyper-)thermophilic nitrogenase reductases from three marine Methanococcales.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		G20 G22 K23 S24 T25 N193 R221 D222 V225 Q226 E229
Binding residue
(residue number reindexed from 1)		G14 G16 K17 S18 T19 N187 R215 D216 V219 Q220 E223
Annotation score5
Enzymatic activity
Enzyme Commision number 1.18.6.1: nitrogenase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016163 nitrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009399 nitrogen fixation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8q5v, PDBe:8q5v, PDBj:8q5v
PDBsum8q5v
PubMed38696373
UniProtP25767|NIFH1_METTL Nitrogenase iron protein 1 (Gene Name=nifH1)

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