Structure of PDB 2ivf Chain A Binding Site BS03

Receptor Information
>2ivf Chain A (length=912) Species: 76114 (Aromatoleum aromaticum EbN1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDIYRKEWKWDKVNWGSHLNICWPQGSCKFYVYVRNGIVWREEQAAQTPA
CNVDYVDYNPLGCQKGSAFNNNLYGDERVKYPLKRVGKRGEGKWKRVSWD
EAAGDIADSIIDSFEAQGSDGFILDAPHVHAGSIAWGAGFRMTYLMDGVS
PDINVDIGDTYMGAFHTFGKMHMGYSADNLLDAELIFMTCSNWSYTYPSS
YHFLSEARYKGAEVVVIAPDFNPTTPAADLHVPVRVGSDAAFWLGLSQVM
IDEKLFDRQFVCEQTDLPLLVRMDTGKFLSAEDVDGGEAKQFYFFDEKAG
SVRKASRGTLKLDFMPALEGTFSARLKNGKTIQVRTVFEGLREHLKDYTP
EKASAKCGVPVSLIRELGRKVAKKRTCSYIGFSSAKSYHGDLMERSLFLA
MALSGNWGKPGTGAFAWAYSDDNMVYLGVMSKPTAQGGMDELHQMAEGFN
KRTLEADPTSTDEMGNIEFMKVVTSAVGLVPPAMWLYYHVGYDQLWNNKA
WTDPALKKSFGAYLDEAKEKGWWTNDHIRPAPDKTPQVYMLLSQNPMRRK
RSGAKMFPDVLFPKLKMIFALETRMSSSAMYADIVLPCAWYYEKHEMTTP
CSGNPFFTFVDRSVAPPGECREEWDAIALILKKVGERAAARGLTEFNDHN
GRKRRYDELYKKFTMDGHLLTNEDCLKEMVDINRAVGVFAKDYTYEKFKK
EGQTRFLSMGTGVSRYAHANEVDVTKPIYPMRWHFDDKKVFPTHTRRAQF
YLDHDWYLEAGESLPTHKDTPMVGGDHPFKITGGHPRVSIHSTHLTNSHL
SRLHRGQPVVHMNSKDAAELGIKDGDMAKLFNDFADCEIMVRTAPNVQPK
QCIVYFWDAHQYKGWKPYDILLIGMPKPLHLAGGYEQFRYYFMNGSPAPV
TDRGVRVSIKKA
Ligand information
Ligand IDMD1
InChIInChI=1S/C20H26N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4-7,10-11,18,25,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,21,26,28,34)(H3,22,27,29,35)/b13-12-/t5-,6-,7-,10-,11-,18-/m1/s1
InChIKeyIRGDLSAXQOKWLX-XHEYTWMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H](/C(=C(\[C@H]4C=NC5=C(N4)C(=O)NC(=N5)N)/S)/S)O)O)O)N=C(NC2=O)N
ACDLabs 10.04O=C2NC(=NC=1N=CC(NC=12)C(/S)=C(/S)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O)N
CACTVS 3.385NC1=NC2=C(N[CH](C=N2)C(S)=C(S)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1
CACTVS 3.385NC1=NC2=C(N[C@H](C=N2)C(\S)=C(S)/[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(=C(C4C=NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O)O)N=C(NC2=O)N
FormulaC20 H26 N10 O13 P2 S2
NamePHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER
ChEMBL
DrugBank
ZINCZINC000195826882
PDB chain2ivf Chain A Residue 1987 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ivf Crystal Structure of Ethylbenzene Dehydrogenase from Aromatoleum Aromaticum
Resolution1.88 Å
Binding residue
(original residue number in PDB)		H192 H194 A195 I221 D223 K450 S607 Q608 N609 R612 R613 R615 L635 E636 T637 R638 C652 W654 Y655 K658 E687 H849 H855 S856 F920 Y932 D933 R967
Binding residue
(residue number reindexed from 1)		H128 H130 A131 I157 D159 K386 S543 Q544 N545 R548 R549 R551 L571 E572 T573 R574 C588 W590 Y591 K594 E623 H785 H791 S792 F856 Y868 D869 R903
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K129 P191 D220 I221 M494
Catalytic site (residue number reindexed from 1) K65 P127 D156 I157 M430
Enzyme Commision number 1.17.99.2: ethylbenzene hydroxylase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:2ivf, PDBe:2ivf, PDBj:2ivf
PDBsum2ivf
PubMed16962969
UniProtQ5P5I0

[Back to BioLiP]