Structure of PDB 3fmx Chain X Binding Site BS01

Receptor Information
>3fmx Chain X (length=359) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFRIAAIPGDGIGLEVLPEGIRVLEAAALKHGLALEFDTFEWASCDYYLQ
HGKMMPDDWAEQLKQYDAIYFGAVGWPDKVPDHISLWGSLLKFRREFDQY
VNIRPVRLFPGVPCALANRKVGDIDFVVVRENTEGEYSSLGGIMFENTEN
EIVIQESIFTRRGVDRILKYAFDLAEKRERKHVTSATKSNGMAISMPYWD
KRTEAMAAHYPHVSWDKQHIDILCARFVLQPERFDVVVASNLFGDILSDL
GPACAGTIGIAPSANLNPERNFPSLFEPVHGSAPDIFGKNIANPIAMIWS
GALMLEFLGQGDERYQRAHDDMLNAIERVIADGSVTPDMGGTLSTQQVGA
AISDTLARL
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 chain3fmx Chain X 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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PDB3fmx Structural Characterization of Tartrate Dehydrogenase: a versatile enzyme catalyzing multiple reactions
Resolution2.95 Å
Binding residue
(original residue number in PDB)		A77 V78 G79 D86 L94 I263 G264 E282 H285 G286 S287 A288 D290 N298 D343
Binding residue
(residue number reindexed from 1)		A73 V74 G75 D82 L90 I258 G259 E277 H280 G281 S282 A283 D285 N293 D338
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y141 K192 D225 D250
Catalytic site (residue number reindexed from 1) Y137 K188 D221 D245
Enzyme Commision number 1.1.1.83: D-malate dehydrogenase (decarboxylating).
1.1.1.93: tartrate dehydrogenase.
4.1.1.73: tartrate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009027 tartrate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016829 lyase activity
GO:0046553 D-malate dehydrogenase (decarboxylating) (NAD+) activity
GO:0046872 metal ion binding
GO:0050319 tartrate decarboxylase activity
GO:0051287 NAD binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3fmx, PDBe:3fmx, PDBj:3fmx
PDBsum3fmx
PubMed
UniProtQ51945|TTUC_PSEPU Tartrate dehydrogenase/decarboxylase

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