Structure of PDB 3opy Chain D Binding Site BS01

Receptor Information
>3opy Chain D (length=884) Species: 638632 (Komagataella pastoris DSMZ 70382) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFNGTSFITLFAPNSLQASIDFYTNFLGFAIRKNSNQKLQLEEDQNNVS
IQLILDPEHAASVSQIDQNIRNLTIQSNIAFKSSSLSKLVKLLKDGGHPV
QQSPNEISPFEVYTVDPLGSLIGFGFKNPFAVNERVRKTIGVMTSGGDSP
GMNPFVRAVVRAGIYKGCKVFCIHEGYEGLVRGGEKYIKETQWHDVRGWL
VEGGTNIGTARCKEFRERSGRLKACKNMIDMGIDALIVCGGDGSLTGADR
FRSEWPSLIEEQQQFNTHQNLNICGAVGSIDNDMSSTDATIGAFSSLDRI
CRAIDYIDATASHSRAFIVEVMGRHCGWLGLLAGLATSADYILIPEKPAS
SREWQDQMCDIVGKHRARGKRKTIVIVAEGAISNDLSPISCDQVKDVLVN
RLGLDTRVTTLGHVQRGGTAVAFDRIYATLQGVEAVNAVLECDADTPSPM
IAIKEDQITRVPLVDAVELTQQVAKSIESRNFKKAISLRDSEFVEHMKNF
ISTNSDHVPPSLPLEKRKKIAIINVGAPAGGMNSAVYSMATYCMSRGHVP
YAIHNGFSGLARHESVRSINWLDIEGWGSLGGSEIGTNRTLPNDADIGMI
AYFFEKYGFDGLILVGGFEAFISLHQLERARINYPSLRIPLVLIPATISN
NVPGTEYSLGSDTCLNSFMEYCDVIKQSAAATNRVFVVEVQGGNSGYIAT
HAQLACGAQISYVPEEGISLAQLEMDINSLKESFANDQGKTKSGRLILKS
ENASKVLTTEVISTIIDDEASGRFDSKTAIPGHVQQGGIPSPMDRVRASR
FAIRAVSFIERHSDRCQTFKNSISFRQTDEITSTAVVLGIHKQLRFTPIR
QLYDFESDVPRRMRNIFWSNVREISDMLSGRTSL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3opy Chain D Residue 942 [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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PDB3opy Molecular architecture and structural basis of allosteric regulation of eukaryotic phosphofructokinases.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		Y394 I395 K400 S403 S404 R405 Q410 I414 I554 N557 S558
Binding residue
(residue number reindexed from 1)		Y341 I342 K347 S350 S351 R352 Q357 I361 I501 N504 S505
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G191 R255 D286 S331 D333 D335 R377
Catalytic site (residue number reindexed from 1) G147 R211 D242 S279 D281 D283 R324
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0003872 6-phosphofructokinase activity
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0048029 monosaccharide binding
GO:0070095 fructose-6-phosphate binding
Biological Process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0030388 fructose 1,6-bisphosphate metabolic process
GO:0061621 canonical glycolysis
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005945 6-phosphofructokinase complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3opy, PDBe:3opy, PDBj:3opy
PDBsum3opy
PubMed20833871
UniProtQ8TGA0|PFKA2_PICPA ATP-dependent 6-phosphofructokinase subunit beta (Gene Name=PFK2)

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