Structure of PDB 1qp8 Chain B Binding Site BS01

Receptor Information
>1qp8 Chain B (length=301) Species: 13773 (Pyrobaculum aerophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELYVNFELPPEAEEELRKYFKIVRGGDLGNVEAALVSRITAEELAKMPR
LKFIQVVTAGLDHLPWESIPPHVTVAGNAGSNADAVAEFALALLLAPYKR
IIQYGEKMKRGDYGRDVEIPLIQGEKVAVLGLGEIGTRVGKILAALGAQV
RGFSRTPKEGPWRFTNSLEEALREARAAVCALPLNKHTRGLVKYQHLALM
AEDAVFVNVGRAEVLDRDGVLRILKERPQFIFASDVWWGRNDFAKDAEFF
SLPNVVATPWVAGGYGNERVWRQMVMEAVRNLITYATGGRPRNIAKREDY
I
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-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)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1qp8 Chain A Residue 310 [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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PDB1qp8 The Crystal Structure of a Putative Formate Dehydrogenase from Pyrobaculum Aerophilum
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y300 I301
Binding residue
(residue number reindexed from 1)		Y300 I301
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N82 R211 P228 D235 R240 W260
Catalytic site (residue number reindexed from 1) N82 R211 P228 D235 R240 W260
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016618 hydroxypyruvate reductase [NAD(P)H] activity
GO:0030267 glyoxylate reductase (NADPH) activity
GO:0051287 NAD binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1qp8, PDBe:1qp8, PDBj:1qp8
PDBsum1qp8
PubMed
UniProtQ8ZXP5

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