Structure of PDB 3mvx Chain A Binding Site BS01

Receptor Information
>3mvx Chain A (length=497) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDEITTAWPVNVGPLNPHLYTPNQMFAQSMVYEPLVKYQADGSVIPWLAK
SWTHSEDGKTWTFTLRDDVKFSNGEPFDAEAAAENFRAVLDNRQRHAWLE
LANQIVDVKALSKTELQITLKSAYYPFLQELALPRPFRFIAPSQFKNHET
MNGIKAPIGTGPWILQESKLNQYDVFVRNENYWGEKPAIKKITFNVIPDP
TTRAVAFETGDIDLLYGNEGLLPLDTFARFSQNPAYHTQLSQPIETVMLA
LNTAKAPTNELAVREALNYAVNKKSLIDNALYGTQQVADTLFAPSVPYAN
LGLKPSQYDPQKAKALLEKAGWTLPAGKDIREKNGQPLRIELSFIGTDAL
SKSMAEIIQADMRQIGADVSLIGEEESSIYARQRDGRFGMIFHRTWGAPY
DPHAFLSSMRVPSHADFQAQQGLADKPLIDKEIGEVLATHDETQRQALYR
DILTRLHDEAVYLPISYISMMVVSKPELGNIPYAPIATEIPFEQIKP
Ligand information
Ligand IDBHZ
InChIInChI=1S/C20H24N2O5/c23-18-9-5-4-8-17(18)13-22(15-20(26)27)11-10-21(14-19(24)25)12-16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,25)(H,26,27)
InChIKeyJSDNXVMPVNBNSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2
ACDLabs 12.01O=C(O)CN(Cc1ccccc1O)CCN(Cc2ccccc2)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CN(CCN(Cc2ccccc2O)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(=O)O
FormulaC20 H24 N2 O5
Name2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
ChEMBL
DrugBank
ZINCZINC000064746580
PDB chain3mvx Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mvx Crystallographic snapshots of the reaction of aromatic C-H with O(2) catalysed by a protein-bound iron complex
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y22 M27 R97 W100 R137 W398 H416 T490
Binding residue
(residue number reindexed from 1)		Y20 M25 R95 W98 R135 W396 H414 T488
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.3.24: Transferred entry: 7.2.2.11.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016151 nickel cation binding
GO:0020037 heme binding
GO:0046914 transition metal ion binding
GO:0051540 metal cluster binding
GO:1904680 peptide transmembrane transporter activity
Biological Process
GO:0015675 nickel cation transport
GO:0015833 peptide transport
GO:0050919 negative chemotaxis
GO:0055085 transmembrane transport
GO:0098716 nickel cation import across plasma membrane
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

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Cellular Component
External links
PDB RCSB:3mvx, PDBe:3mvx, PDBj:3mvx
PDBsum3mvx
PubMed21107372
UniProtP33590|NIKA_ECOLI Nickel-binding periplasmic protein (Gene Name=nikA)

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