Structure of PDB 4tkm Chain B Binding Site BS01

Receptor Information
>4tkm Chain B (length=241) Species: 90322 (Sphingomonas sp. A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLG
KLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRS
NLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGS
IAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTANSI
PMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP
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 chain4tkm Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tkm Structure-based Conversion of the Coenzyme Requirement of a Short-chain Dehydrogenase/Reductase Involved in Bacterial Alginate Metabolism.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		G14 T16 E17 I19 S38 H39 I66 N92 G94 T148 S150 Y164 K168 G195 T196
Binding residue
(residue number reindexed from 1)		G14 T16 E17 I19 S38 H39 I66 N92 G94 T148 S150 Y164 K168 G195 T196
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S150 Y164 K168
Catalytic site (residue number reindexed from 1) G18 S150 Y164 K168
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4tkm, PDBe:4tkm, PDBj:4tkm
PDBsum4tkm
PubMed25288804
UniProtA0A075B5H4

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