Structure of PDB 1efd Chain N Binding Site BS01

Receptor Information
>1efd Chain N (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIDPNRIVALEWLPVELLLALGIVPYGVADTINYRLWVSEPPLPDSVIDV
GLRTEPNLELLTEMKPSFMVWSAGYGPSPEMLARIAPGRGFNFSDGKQPL
AMARKSLTEMADLLNLQSAAETHLAQYEDFIRSMKPRFVKRGARPLLLTT
LIDPRHMLVFGPNSLFQEILDEYGIPNAWQGETNFWGSTAVSIDRLAAYK
DVDVLCFDHDNSKDMDALMATPLWQAMPFVRAGRFQRVPAVWFYGATLSA
MHFVRVLDNAIG
Ligand information
Ligand IDGCR
InChIInChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22?;/m0./s1
InChIKeyBEDMDXBTNSVNGS-GSJIPYROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=O[Ga]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C
OpenEye OEToolkits 1.7.0CC1=O[Ga]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C
CACTVS 3.352CC1=O|[Ga]2|345|O=C(C)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC6=O)O5
CACTVS 3.352CC1=O|[Ga]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)[CH](CO)NC(=O)CNC6=O)O5
FormulaC28 H44 Ga N9 O13
NameGALLICHROME
ChEMBL
DrugBank
ZINC
PDB chain1efd Chain N Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1efd The structure of the ferric siderophore binding protein FhuD complexed with gallichrome.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W68 R84 Y106 I183 L189 W217 W273 Y275
Binding residue
(residue number reindexed from 1)		W37 R53 Y75 I152 L158 W186 W242 Y244
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0006826 iron ion transport
GO:0015687 ferric-hydroxamate import into cell
GO:0098711 iron ion import across plasma membrane
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1efd, PDBe:1efd, PDBj:1efd
PDBsum1efd
PubMed10742172
UniProtP07822|FHUD_ECOLI Iron(3+)-hydroxamate-binding protein FhuD (Gene Name=fhuD)

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