Structure of PDB 3wb0 Chain A Binding Site BS02

Receptor Information

>3wb0 Chain A (length=158) Species: 243232 (Methanocaldococcus jannaschii DSM 2661)

VVMEEIIKKAFIESINNIRRGDKEEELKKIQEKIVNAKKIVVATNNQKKF
KVIRDIMLRVCNAEIKMLDIDTRFADLTRMPALTKGLIALDIEKADLYIA
RGRLGAPGSGSMLVILDEKGRVLTASLSPSSVIHKEDIEERIKKELIEAL
SRIGISIL

Ligand information

• Ligand ID: FEG
• InChI: InChI=1S/C19H23N6O11P/c1-6-8(3-10(26)27)22-16(30)7(2)14(6)36-37(32,33)34-4-9-12(28)13(29)18(35-9)25-5-21-11-15(25)23-19(20)24-17(11)31/h5,9,12-13,18,28-29H,3-4H2,1-2H3,(H,22,30)(H,26,27)(H,32,33)(H3,20,23,24,31)/t9-,12-,13-,18-/m1/s1
• InChIKey: GTHOTKPHMGEHFD-ACDAHVMNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1c(nc(c(c1O[P@@](=O)(O)OCC2[C@H]([C@H](C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)O
  ACDLabs 10.04: O=C(O)Cc4nc(O)c(c(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C
  CACTVS 3.341: Cc1c(O)nc(CC(O)=O)c(C)c1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N
  CACTVS 3.341: Cc1c(O)nc(CC(O)=O)c(C)c1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N
  OpenEye OEToolkits 1.5.0: Cc1c(nc(c(c1OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)O
• Formula: C19 H23 N6 O11 P
• Name: 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
• ZINC: ZINC000058650286
• PDB chain: 3wb0 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wb0 Identification of the HcgB enzyme in [Fe]-hydrogenase-cofactor biosynthesis.
• Resolution: 1.91 Å
• Binding residue (original residue number in PDB): R20 R21 G22 D23
• Binding residue (residue number reindexed from 1): R19 R20 G21 D22
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.-

External links

• PDB: RCSB:3wb0, PDBe:3wb0, PDBj:3wb0
• PDBsum: 3wb0
• PubMed: 24249552
• UniProt: Q57912|Y488_METJA Uncharacterized protein MJ0488 (Gene Name=MJ0488)