Structure of PDB 5koi Chain C Binding Site BS01

Receptor Information
>5koi Chain C (length=263) Species: 262698 (Brucella abortus bv. 1 str. 9-941) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGLMQGKRGLIMGVANNHSLAWGIAKQLAAQGAELAFTYQGDALGKRVKP
LAEQVGSDFVLPCDVEDIATVDAVFEEIEKKWGGLDFLVHAIGFSDKTEL
KGRYADVTTRENFSRTMVISAYSFTEVAQRAEKLMKDGGSILTLTYGGST
RTIPNYNVMGVAKAALEAMVRYLAADYGPQGIRVNAISAGPVRTGDARAI
FSYQRRNSPLRRTVDIDDVGKSAVYLLSDLSSGVTGEIHFVDSGYNIVSM
PTLEELKSSDSER
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain5koi Chain C Residue 300 [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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PDB5koi Crystal Structure of a Possible Enoyl-(acyl-carrier-protein) Reductase from Brucella melitensis
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G14 V15 A16 S20 L21 Q41 D65 V66 A92 I93 G94 L145 T146 K164 A190 P192
Binding residue
(residue number reindexed from 1)		G13 V14 A15 S19 L20 Q40 D64 V65 A91 I92 G93 L144 T145 K163 A189 P191
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 Y157 K164
Catalytic site (residue number reindexed from 1) Y146 Y156 K163
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5koi, PDBe:5koi, PDBj:5koi
PDBsum5koi
PubMed
UniProtQ57A95

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