Structure of PDB 1zx9 Chain A Binding Site BS01

Receptor Information
>1zx9 Chain A (length=453) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVQVAVIGSGGAAMAAALKAVEQGAQVTLIERGTIGGTCVNVGCVPSKIM
IRAAHIAHLRRESPFDGGIAATVPTIDRSKLLAQQQARVDELRHAKYEGI
LGGNPAITVVHGEARFKDDQSLTVRLNEGGERVVMFDRCLVATGASPAVP
PIPGLKESPYWTSTEALASDTIPERLAVIGSSVVALELAQAFARLGSKVT
VLARNTLFFREDPAIGEAVTAAFRAEGIEVLEHTQASQVAHMDGEFVLTT
THGELRADKLLVATGRTPNTRSLALDAAGVTVNAQGAIVIDQGMRTSNPN
IYAAGDCTDQPQFVYVAAAAGTRAAINMTGGDAALDLTAMPAVVFTDPQV
ATVGYSEAEAHHDGIETDSRTLTLDNVPRALANFDTRGFIKLVIEEGSHR
LIGVQAVAPEAGELIQTAALAIRNRMTVQELADQLFPYLTMVEGLKLAAQ
TFN
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1zx9 Chain A Residue 666 [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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PDB1zx9 NmerA, the Metal Binding Domain of Mercuric Ion Reductase, Removes Hg(2+) from Proteins, Delivers It to the Catalytic Core, and Protects Cells under Glutathione-Depleted Conditions
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I10 G11 G13 A15 E34 R35 G40 T41 C42 G46 C47 K51 E116 A117 T146 G147 R269 G308 D309 Q315 F316 V317 Y318 F348
Binding residue
(residue number reindexed from 1)		I7 G8 G10 A12 E31 R32 G37 T38 C39 G43 C44 K48 E113 A114 T143 G144 R266 G305 D306 Q312 F313 V314 Y315 F345
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G14 I38 C42 C47 S50 V76 P77 V186 E190 A321 F439 Y441 E446
Catalytic site (residue number reindexed from 1) G11 I35 C39 C44 S47 V73 P74 V183 E187 A318 F436 Y438 E443
Enzyme Commision number 1.16.1.1: mercury(II) reductase.
Gene Ontology
Molecular Function
GO:0016152 mercury (II) reductase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0045340 mercury ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0050787 detoxification of mercury ion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1zx9, PDBe:1zx9, PDBj:1zx9
PDBsum1zx9
PubMed16114877
UniProtP00392|MERA_PSEAI Mercuric reductase (Gene Name=merA)

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