Structure of PDB 6jqm Chain E Binding Site BS01

Receptor Information
>6jqm Chain E (length=678) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQLASFLSGTWQSGRGRSRLIHHAISGEALWEVTSEGLDMAAARQFAIEK
GAPALRAMTFIERAAMLKAVAKHLLSEKERFYALSAQTGATRADSWVDIE
GGIGTLFTYASLGSRELPDDTLWPEDELIPLSKEGGFAARHLLTSKSGVA
VHINAFNFPCWGMLEKLAPTWLGGMPAIIKPATATAQLTQAMVKSIVDSG
LVPEGAISLICGSAGDLLDHLDSQDVVTFTGSAATGQMLRVQPNIVAKSI
PFTMEADSLNCCVLGEDVTPDQPEFALFIREVVREMTTKAGQKCTAIRRI
IVPQALVNAVSDALVARLQKVVVGDPAQEGVKMGALVNAEQRADVQEKVN
ILLAAGCEIRLGGQADLSAAGAFFPPTLLYCPQPDETPAVHATEAFGPVA
TLMPAQNQRHALQLACAGGGSLAGTLVTADPQIARQFIADAARTHGRIQI
LNEESAKESTGHGSPLPQLVHGGPGRAGGGEELGGLRAVKHYMQRTAVQG
SPTMLAAISKQWVRGAKVEEDRIHPFRKYFEELQPGDSLLTPRRTMTEAD
IVNFACLSGDHFYAHMDKIAAAESIFGERVVHGYFVLSAAAGLFVDAGVG
PVIANYGLESLRFIEPVKPGDTIQVRLTCKRKTLKKQRSAEEKPTGVVEW
AVEVFNQHQTPVALYSILTLVARQHGDF
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 chain6jqm Chain E Residue 801 [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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PDB6jqm Molecular basis for metabolite channeling in a ring opening enzyme of the phenylacetate degradation pathway.
Resolution3.3 Å
Binding residue
(original residue number in PDB)
R20 I154 N155 A156 F157 N158 K181 A183 T184 G232 S233 T236 L240 A257 D258 C295 E395 F397
Binding residue
(residue number reindexed from 1)
R19 I153 N154 A155 F156 N157 K180 A182 T183 G231 S232 T235 L239 A256 D257 C294 E394 F396
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N158 E256 C295 L484
Catalytic site (residue number reindexed from 1) N157 E255 C294 L483
Enzyme Commision number 1.2.1.91: 3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase.
3.3.2.12: oxepin-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0004300 enoyl-CoA hydratase activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0016726 oxidoreductase activity, acting on CH or CH2 groups, NAD or NADP as acceptor
GO:0016787 hydrolase activity
GO:0016803 ether hydrolase activity
GO:0016823 hydrolase activity, acting on acid carbon-carbon bonds, in ketonic substances
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0010124 phenylacetate catabolic process

View graph for
Molecular Function

View graph for
Biological Process
External links
PDB RCSB:6jqm, PDBe:6jqm, PDBj:6jqm
PDBsum6jqm
PubMed31511507
UniProtP77455|PAAZ_ECOLI Bifunctional protein PaaZ (Gene Name=paaZ)

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