Structure of PDB 7us3 Chain D Binding Site BS02

Receptor Information
>7us3 Chain D (length=428) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QHIYDIVGIGVGPFNLGLACLTQPLNELSTIFFDSKDEFDWHSGIMPEGS
TLQIPFIADLVSFADPKNNYSFLNYLKLHNRLYQFFIRESFFILRAEYNL
YCKWAAEQLENVHFKSFVERIDYDESRQLYTVRVKQPQGEMKVVTKNLVL
GTGTTPITPKFCQGYPEQIQSSADYLRHKKDYLTKKSITIVGGGQSGAEI
YYDLLSEIDQHGYQLNWLTKAPHFFSMDLGKLTLEYTSPDYTSHFYSLDE
DKRDQVIGSQNALYKGIELSFVNRIYDLLYQKSLHQPIPTRMMPNCALDA
VEQQSNHLNLTFKNSDINKRFKLESEVLILALGYEYKIPECLTPIRTLIN
WDSKGRIALNWNYSINDDNTIFAQNIGIYSHGFTVPDLGMGCYRNAIIIN
TILGREVYPVEKRIAYQEFAPTTEEIVT
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 chain7us3 Chain D Residue 503 [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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PDB7us3 Kinetic and Structural Characterization of a Flavin-Dependent Putrescine N -Hydroxylase from Acinetobacter baumannii.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G13 G15 P16 F17 D37 S38 K39 W44 H45 L55 I57 F120 V121 G154 T155 G156 Y337 N378 P389 D390 L391
Binding residue
(residue number reindexed from 1)		G10 G12 P13 F14 D34 S35 K36 W41 H42 L52 I54 F117 V118 G151 T152 G153 Y334 N375 P386 D387 L388
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7us3, PDBe:7us3, PDBj:7us3
PDBsum7us3
PubMed36314559
UniProtA0A1E3MAZ6

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