Structure of PDB 3hyt Chain A Binding Site BS01

Receptor Information
>3hyt Chain A (length=245) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLTIGLIGNPNSGKTTLFNQLTGSRQRVRKEGQFSTTDHQVTLVDLPGT
YSLTSLDEQIACHYILSGDADLLINVVDASNLERNLYLTLQLLELGIPCI
VALNMLDIAEKQNIRIEIDALSARLGCPVIPLVSTRGRGIEALKLAIDRY
KANENVELVHYAQPLLNEADSLAKVMPSDIPLKQRRWLGLQMLEGDIYSR
AYAGEASQHLDAALARLRNEMDDPALHIADARYQCIAAICDVVSN
Ligand information
Ligand IDAGO
InChIInChI=1S/C18H22N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,13,16,20H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,13-,16-/m1/s1
InChIKeyRVBPPAHXMWBKDD-CKUKBARFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O[CH](n3cnc4C(=O)NC(=Nc34)N)C2=O
CACTVS 3.341CNc1ccccc1C(=O)O[C@@H]2[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O
ACDLabs 10.04O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2C(OC(C2=O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H](C2=O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O
FormulaC18 H22 N7 O14 P3
Name2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one
ChEMBL
DrugBank
ZINCZINC000058661308
PDB chain3hyt Chain A Residue 801 [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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PDB3hyt Structural basis of GDP release and gating in G protein coupled Fe(2+) transport.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		N13 G15 K16 T17 T18 N120 M121 D123 I124 V149 T151
Binding residue
(residue number reindexed from 1)		N12 G14 K15 T16 T17 N104 M105 D107 I108 V133 T135
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0015093 ferrous iron transmembrane transporter activity
Biological Process
GO:0006826 iron ion transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hyt, PDBe:3hyt, PDBj:3hyt
PDBsum3hyt
PubMed19629046
UniProtP33650|FEOB_ECOLI Fe(2+) transporter FeoB (Gene Name=feoB)

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