Structure of PDB 1zk7 Chain A Binding Site BS01

Receptor Information
>1zk7 Chain A (length=467) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEPPVQVAVIGSGGAAMAAALKAVEQGAQVTLIERGTIGGTCVNVGCVPS
KIMIRAAHIAHLRRESPFDGGIAATVPTIDRSKLLAQQQARVDELRHAKY
EGILGGNPAITVVHGEARFKDDQSLTVRLNEGGERVVMFDRCLVATGASP
AVPPIPGLKESPYWTSTEALASDTIPERLAVIGSSVVALELAQAFARLGS
KVTVLARNTLFFREDPAIGEAVTAAFRAEGIEVLEHTQASQVAHMDGEFV
LTTTHGELRADKLLVATGRTPNTRSLALDAAGVTVNAQGAIVIDQGMRTS
NPNIYAAGDCTDQPQFVYVAAAAGTRAAINMTGGDAALDLTAMPAVVFTD
PQVATVGYSEAEAHHDGIETDSRTLTLDNVPRALANFDTRGFIKLVIEEG
SHRLIGVQAVAPEAGELIQTAALAIRNRMTVQELADQLFPYLTMVEGLKL
AAQTFNKDVKQLSCCAG
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 chain1zk7 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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PDB1zk7 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
Resolution1.6 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
Binding residue
(residue number reindexed from 1)		I10 G11 G13 A15 E34 R35 G40 T41 C42 G46 C47 K51 E116 A117 T146 G147 R269 G308 D309 Q315 F316 V317 Y318
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G14 I38 C42 C47 S50 V76 P77 V186 E190 A321 F439 Y441 E446 C464 C465
Catalytic site (residue number reindexed from 1) G14 I38 C42 C47 S50 V76 P77 V186 E190 A321 F439 Y441 E446 C464 C465
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:1zk7, PDBe:1zk7, PDBj:1zk7
PDBsum1zk7
PubMed16114877
UniProtP00392|MERA_PSEAI Mercuric reductase (Gene Name=merA)

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