Structure of PDB 4k8d Chain A Binding Site BS02

Receptor Information
>4k8d Chain A (length=466) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPPVQVAVIGSGGAAMAAALKAVEQGAQVTLIERGTIGGTCVNVGCVPSK
IMIRAAHIAHLRRESPFDGGIAATVPTIDRSKLLAQQQARVDELRHAKYE
GILGGNPAITVVHGEARFKDDQSLTVRLNEGGERVVMFDRCLVATGASPA
VPPIPGLKESPYWTSTEALASDTIPERLAVIGSSVVALELAQAFARLGSK
VTVLARNTLFFREDPAIGEAVTAAFRAEGIEVLEHTQASQVAHMDGEFVL
TTTHGELRADKLLVATGRTPNTRSLALDAAGVTVNAQGAIVIDQGMRTSN
PNIYAAGDCTDQPQFVYVAAAAGTRAAINMTGGDAALDLTAMPAVVFTDP
QVATVGYSEAEAHHDGIETDSRTLTLDNVPRALANFDTRGFIKLVIEEGS
HRLIGVQAVAPEAGELIQTAALAIRNRMTVQELADQLFPYLTMVEGLKLA
AQTFNKDVKQLSAAAG
Ligand information
Ligand IDNDP
InChIInChI=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
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)(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 3.341NC(=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 3.341NC(=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 1.5.0c1nc(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
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4k8d Chain A Residue 505 [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]
PDB4k8d Crystal structure of the C136(42)A/C141(47)A double mutant of Tn501 MerA in complex with NADPH and Hg2+
Resolution1.86 Å
Binding residue
(original residue number in PDB)		S184 S185 V186 V187 E190 R207 N208 R213 T267 G268 Q315 F316 V346
Binding residue
(residue number reindexed from 1)		S183 S184 V185 V186 E189 R206 N207 R212 T266 G267 Q314 F315 V345
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G14 I38 C42 C47 S50 V76 P77 V186 E190 A321 F439 Y441 E446 A464 A465
Catalytic site (residue number reindexed from 1) G13 I37 C41 C46 S49 V75 P76 V185 E189 A320 F438 Y440 E445 A463 A464
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:4k8d, PDBe:4k8d, PDBj:4k8d
PDBsum4k8d
PubMed
UniProtP00392|MERA_PSEAI Mercuric reductase (Gene Name=merA)

[Back to BioLiP]