Structure of PDB 6kia Chain B Binding Site BS01

Receptor Information
>6kia Chain B (length=440) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSPIPLRDVPQSNIFRKGDVFVLFGELFGRGYANGLINEARDAGMTIVG
ITVGRRDENNALRALTAEELATAEANLGGRIINVPLMAGFDLDAPAGEPT
PTDLLADMTLKSWQDDKLDWAHIEKCRAVGVQRFKDGVAKVMAELDGMIP
DGANAFFAHTMAGGIPKVKVFLAIANRIYKGRGERFLSSSALLNSDLGKL
ILMNFDEVTANTFLHLIEGSAAIRARLEKSGGQVRYSAYGYHGTEILIDD
KYQWQTYTSYTQGKAKMRLERIAEDAWKQGIKATVYNCPEIRTNSSDIFV
GVELSLFPLLKALKKENGGAWAEAQWQACREVLSEGHTLESLLQKIDDYN
ASDVMKGFRNFEAWPMPNTAELADIMIGTSDEITKMHKSRDALVTDVLSA
LVLEGTGPLMFHESSNPAGPVLWLSHDVIAKQLNLMHRLE
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain6kia Chain B Residue 501 [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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PDB6kia A triclosan-resistance protein from the soil metagenome is a novel enoyl-acyl carrier protein reductase: Structure-guided functional analysis.
Resolution1.59798 Å
Binding residue
(original residue number in PDB)		E27 F29 G32 Y33 A88 T160 M161 A162 Y239 G240 K266 I291 T293 S295 S296
Binding residue
(residue number reindexed from 1)		E27 F29 G32 Y33 A88 T160 M161 A162 Y239 G240 K266 I291 T293 S295 S296
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6kia, PDBe:6kia, PDBj:6kia
PDBsum6kia
PubMed32112503
UniProtA0A1C9HA64

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