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BioLiP

Structure of PDB 6eqo Chain B Binding Site BS01

Receptor Information
>6eqo Chain B (length=1803) Species: 237727 (Erythrobacter sp. NAP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISDRDHFQRLREECRSDPGEFHGRLAKREICWLIENPAWAFYDDAAETWT
GWDASSAAPITLDLPESFEPWERAFNDDDPPNWRWFEGGLTSTAFNEVDR
HVLSGHGDEAAMIFEGDRWNMASEGGRGGPVDSEVISRRKLLLESAKCAL
ALKALGLEAGDRIALNMPSIPEQIYWTEGAKRMGIVYTPVFGGFSDKTLS
DRIADAGARVVVTADGSYRNAQMVPFKPSYTDPALDNFIAVPVAMELLGQ
ALEVVAPEHAGLIRSEVAGLLDGEVTVERSDVMRGVGKALTAIASGEAAG
GAMTPRQAAQLRIAIASALVDSPPRVDAVVVVKHTAQPDLPWNEARDHWS
HDLTAAAGEELLKAARDAGFDVADEEALLALSDTEFVRAIWAGAPVLAVD
AEYPNFIIYTSGSTGKPKGVVHVHGGYASGVAATMPAAFGAEPGDVMYVV
ADPGWITGQSYQIAASLLSRVTTVITEGSPVFPHAGRFASIIERYGVNVF
KAGVTFLKSVMQNPENLKDIQRYDLSSLKVATFCAEPVSPAVQAFAMEHI
THRYINSYWATEHGGMVWTHFADADGFPLEADAHTYPLPWIMGDVWVEDA
DGSSNGPVEYERDTPWRVAEDGEKGEIVIALPYPYLTRTIWGDVENFTVE
HVGNLARVAGGWRGDEVRYADTYWRRWKGAWAYTQGDFAMRHPDGSFSLH
GRSDDVINVSGHRIGTEEIEGAILRDKALDPNSPVGNVIVIGAPHSQKGV
TPIAFVTPVEGRRLTQDDKRRLTDLVRTEKGAVAVPQDFIELSEFPETRS
GKYMRRMVRAVVEGGEVLRNPESLDELARAVDGWKRRQSLSDTQALFERY
RFFTIQYNLVAPGKRVATVTVKNPPVNALNERALDELVIIAEHLARKDDV
AAVVFTGSGTASFVAGADIRQMLEEVNSVEEAKALPDNAQLAFRTIEEMD
KPCIAAIQGVALGGGMEFALACHYRVAEPKARFGQPEINLRLLPGYGGTQ
RLPRLLADGGGETGLRDALDLILGGRAIDADAALAVGAVDALADGSDNAL
SHAHAMVREFVRSGDDSALGKAFAARKTQTQSWHEPASIDLDAVLEDEFL
QRILNQLEWAGRDKAGERALDAVRTGWTQGMTAGLECEAQRFAEAIIDPE
GGKTGIQQFMDKQSPPLPVRRDGVWEDDQHEATKTALIEAGDLLPLGAPF
YPGVTAIPPKQLAFGIARDPDTGAPRFGPPETHERELVVNTPKPGANEAL
IYLLSSEVNFNDIWALTGIPVSPFDAHDEDVQITGSGGLALVAALGSELK
EEGRLQVGDLVSVYSGTSELLSPLAGDDPMYAGFAIQGYETKTGSHAQFL
TVQGPQLHRPPADLTLEQAGAYTLNLGTVARCLFTTLEIQAGKTAFVEGS
ATGTGLDALKSSVRTGLAVTGLVSSEDRAEFVKSHGSVGAINRKDPEIAD
CFTPVPDDPDEARQWEADGEKLLDAYRETNGGKLADYVVSHAGERAFPRS
FQLLAEGGRLAFYGASSGYHFSFMGKGGEARPDEMLARANLRGGESVLLY
YGPGSHELADEKGLEMVEAARLMKARMVIVTTSDGQREFLQSLGLEDAVE
GIVSIEGLKRRLSDFHWPDTLPRLPDARTDIENFKIGVRAYQQNTMKPFG
TAVGKLLRSPGNPRGVPDLVIERAGQDTLGVSTSLVKPFGGRVIYAEEMA
GRRYTFYAPQVWTRQRRIYMPSAEIFGTHLCNAYEVTMMNEMVAAGLLDV
TEPTMVPWEGLPEAHQAMWDNRHSGATYVVNHALPAMGLTTKDELLEYWV
AAQ
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain6eqo Chain B Residue 1901 [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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PDB6eqo The multicatalytic compartment of propionyl-CoA synthase sequesters a toxic metabolite.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C564 A565 E566 P567 N586 S587 Y588 A590 T591 D722 R748
Binding residue
(residue number reindexed from 1)		C534 A535 E536 P537 N556 S557 Y558 A560 T561 D687 R713
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A957 G1004 E1007 E1027 G1035
Catalytic site (residue number reindexed from 1) A917 G964 E967 E987 G995
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
6.2.1.1: acetate--CoA ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links

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