Structure of PDB 1ffu Chain E Binding Site BS01

Receptor Information
>1ffu Chain E (length=797) Species: 47421 (Hydrogenophaga pseudoflava) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAEARELALAGMGASRLRKEDARFIQGKGNYVDDIKMPGMLHMDIVRAPI
AHGRIKKIHKDAALAMPGVHAVLTAEDLKPLKLHWMPTLAGDVAAVLADE
KVHFQMQEVAIVIADDRYIAADAVEAVKVEYDELPVVIDPIDALKPDAPV
LREDLAGKTSGAHGPREHHNHIFTWGAGDKAATDAVFANAPVTVSQHMYY
PRVHPCPLETCGCVASFDPIKGDLTTYITSQAPHVVRTVVSMLSGIPESK
VRIVSPDIGGGFGNKVGIYPGYVCAIVASIVLGRPVKWVEDRVENISTTA
FARDYHMDGELAATPDGKILGLRVNVVADHGAFDACADPTKFPAGLFHIC
SGSYDIPRAHCSVKGVYTNKAPGGVAYRCSFRVTEAVYLIERMVDVLAQK
LNMDKAEIRAKNFIRKEQFPYTTQFGFEYDSGDYHTALKKVLDAVDYPAL
RAEQAARRADPNSPTLMGIGLVTFTEVVGAGPSKMCDILGVGMFDSCEIR
IHPTGSAIARMGTITQGQGHQTTYAQIIATELGIPSEVIQVEEGDTSTAP
YGLGTYGSRSTPVAGAAIALAARKIHAKARKIAAHMLEVNENDLDWEVDR
FKVKGDDSKFKTMADIAWQAYHQPPAGLEPGLEAVHYYDPPNFTYPFGIY
LCVVDIDRATGETKVRRFYALDDCGTRINPMIIEGQIHGGLTEGYAVAMG
QQMPFDAQGNLLGNTLMDYFLPTAVETPHWETDHTVTPSPHHPIGAKGVA
ESPHVGSIPTFTAAVVDAFAHVGVTHLDMPHTSYRVWKSLKEHNLAL
Ligand information
Ligand IDCDP
InChIInChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyZWIADYZPOWUWEW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
FormulaC9 H15 N3 O11 P2
NameCYTIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL425252
DrugBankDB04555
ZINCZINC000008215624
PDB chain1ffu Chain E Residue 1921 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1ffu The effect of intracellular molybdenum in Hydrogenophaga pseudoflava on the crystallographic structure of the seleno-molybdo-iron-sulfur flavoenzyme carbon monoxide dehydrogenase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Q524 H526 T529 T561 S564 S566 T567 C680 T682 I684 I689 K753 G754 V755 A756
Binding residue
(residue number reindexed from 1)		Q518 H520 T523 T555 S558 S560 T561 C674 T676 I678 I683 K747 G748 V749 A750
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q237 V272 P349 I355 R384 C385 E757 S758
Catalytic site (residue number reindexed from 1) Q231 V266 P343 I349 R378 C379 E751 S752
Enzyme Commision number 1.2.5.3: aerobic carbon monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005507 copper ion binding
GO:0008805 carbon-monoxide oxygenase activity
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion binding
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1ffu, PDBe:1ffu, PDBj:1ffu
PDBsum1ffu
PubMed10966817
UniProtP19913|DCML_HYDPS Carbon monoxide dehydrogenase large chain (Gene Name=cutL)

[Back to BioLiP]