Structure of PDB 6jqm Chain E Binding Site BS01
Receptor Information
>6jqm Chain E (length=678) Species:
83333
(Escherichia coli K-12) [
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QQLASFLSGTWQSGRGRSRLIHHAISGEALWEVTSEGLDMAAARQFAIEK
GAPALRAMTFIERAAMLKAVAKHLLSEKERFYALSAQTGATRADSWVDIE
GGIGTLFTYASLGSRELPDDTLWPEDELIPLSKEGGFAARHLLTSKSGVA
VHINAFNFPCWGMLEKLAPTWLGGMPAIIKPATATAQLTQAMVKSIVDSG
LVPEGAISLICGSAGDLLDHLDSQDVVTFTGSAATGQMLRVQPNIVAKSI
PFTMEADSLNCCVLGEDVTPDQPEFALFIREVVREMTTKAGQKCTAIRRI
IVPQALVNAVSDALVARLQKVVVGDPAQEGVKMGALVNAEQRADVQEKVN
ILLAAGCEIRLGGQADLSAAGAFFPPTLLYCPQPDETPAVHATEAFGPVA
TLMPAQNQRHALQLACAGGGSLAGTLVTADPQIARQFIADAARTHGRIQI
LNEESAKESTGHGSPLPQLVHGGPGRAGGGEELGGLRAVKHYMQRTAVQG
SPTMLAAISKQWVRGAKVEEDRIHPFRKYFEELQPGDSLLTPRRTMTEAD
IVNFACLSGDHFYAHMDKIAAAESIFGERVVHGYFVLSAAAGLFVDAGVG
PVIANYGLESLRFIEPVKPGDTIQVRLTCKRKTLKKQRSAEEKPTGVVEW
AVEVFNQHQTPVALYSILTLVARQHGDF
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
6jqm Chain E Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
6jqm
Molecular basis for metabolite channeling in a ring opening enzyme of the phenylacetate degradation pathway.
Resolution
3.3 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 score
4
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
PDBsum
6jqm
PubMed
31511507
UniProt
P77455
|PAAZ_ECOLI Bifunctional protein PaaZ (Gene Name=paaZ)
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