Structure of PDB 5d2e Chain A Binding Site BS01

Receptor Information
>5d2e Chain A (length=485) Species: 326423 (Bacillus velezensis FZB42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMQIEQIVKKVKECSLTPEEGLELIKSLGKTHLYEMVWDRHEFKGSKKFP
HTKEPILFFCEDDSMYTVMKRQLEGYEAPFIYVTSGERFEDCRNGRFTMN
FTKGEDYDALCGVLRSQNIRPRHIIHFLAAGLFKNTEDAMRKQLNKSLYS
LFQMFQAFMANKLCPKAEILYLYENAEGEVQPIYNAVESFLKTVQAENPN
FTCKAAELKSMFDEPFTKQHIADVISFEWNNCFTCYEPRHYYKRQLQRVK
KSFSVKKNGVYLITGGAGGLGYLFAEYLAKQAEVKLILTGRSPASRETAQ
KLSALENLGAEALYVPADISKEKETDALIKYIKQTFGELNGILHSAGLVK
DAFIIKKTKESIEEVIAPKVFGTVWLDKAAEEEPLDFFVMFSSLSAVLPN
AGQSDYAFANGCMDGFTQYRSMKGRPGKTLSINWPLWDAGALRHAGLELL
SAQAGLAAFQDSMSRSASQLAVISGDKDRISELLS
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5d2e Chain A Residue 601 [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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PDB5d2e The crystal structure of an N-terminal ketoreductase from macrolactin polyketide synthase
Resolution1.72 Å
Binding residue
(original residue number in PDB)		G280 G283 G284 L285 G305 R306 S307 A332 D333 I334 S360 A361 G362 K384 Y421 W449 P450 L451 W452
Binding residue
(residue number reindexed from 1)		G265 G268 G269 L270 G290 R291 S292 A317 D318 I319 S345 A346 G347 K369 Y406 W434 P435 L436 W437
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links