Structure of PDB 6jw7 Chain A Binding Site BS01

Receptor Information
>6jw7 Chain A (length=342) Species: 1967 (Streptomyces kanamyceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVRVGVVGAGFMGGVHAEVVAAHPGARLEAVHDLDPAAARDLAERFRAER
AEPSWADLLADPAIDLLIITTPNGLHHRQAAEALRAGKHVLVEKPLGVTP
EQVAELVELAGRHDRVLAHGSNFVHSPKFVRARQLVADTEAFGRPHLVRV
VFRNSGPEAAWAASKDLAGGGALLDLGCHAVELCRWLLDGADVESVSARL
QRVRPPALEDQALLVMEFADGAVGQCDVSWVTQGGEQVTAEIIGTKGRVE
VDLWTGMGLRAYSDKGYQDVWDPEQGWVHPEWEWIRASGYYHQDGTVIEA
VGQGIPLTHGPAEALASARVLATGYRSHAEGRVLRLSGAPVG
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 chain6jw7 Chain A Residue 401 [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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PDB6jw7 Biochemical and structural analysis of a dehydrogenase, KanD2, and an aminotransferase, KanS2, that are responsible for the construction of the kanosamine moiety in kanamycin biosynthesis.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		G11 G13 F14 M15 D36 L37 T73 T74 P75 N76 L78 H79 Q82 E96 K97 N125 W164 Y310
Binding residue
(residue number reindexed from 1)		G8 G10 F11 M12 D33 L34 T70 T71 P72 N73 L75 H76 Q79 E93 K94 N122 W161 Y290
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6jw7, PDBe:6jw7, PDBj:6jw7
PDBsum6jw7
PubMed32237736
UniProtQ6L737

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