Structure of PDB 6kia Chain C Binding Site BS01

Receptor Information
>6kia Chain C (length=367) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSPIPLRDVPQSNIFVFVLFGELFGRGYANGLINEARDAGMTIVGITVG
RNALRAGGRINVLMAGFDLDAPAEPTPTDLLADMTLKSWQDDKLDWAHIE
KCAVGVQRKDGVAFFAHTMAGGIPKVKVFLAIANRIYKGRGERFLSSSAL
LNSDLGKLILMNFDEVTANTFLHLIEGSAIRARLEYSAYGYHGTEILIDD
KYQWQTYTSYTQGKAKMRLERIAEDAWKGIKATVYNCPEIRTNSSDIFVG
VELSLFPLLKALKKEQWQACRTLESLLQKIDDYNASDVMKGFRNFEAWPM
PNTAELADIMIGTSDEITKMHALVTDVLSALVLEGTGPLMFHESSNPAGP
VLWLSHDVIAKQLNLMH
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 C 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)		G26 E27 G32 Y33 A88 T160 M161 A162 V208 Y239 G240 Y241 K266 I291 T293 S295 S296
Binding residue
(residue number reindexed from 1)		G22 E23 G28 Y29 A65 T118 M119 A120 V166 Y189 G190 Y191 K216 I240 T242 S244 S245
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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