Structure of PDB 1x87 Chain B Binding Site BS01

Receptor Information
>1x87 Chain B (length=493) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTERRAKGWIQEAALRMLNNNLHPDVAERPDELKAARNWECYEAIVDTL
LRLENDETLLIQSGKPVAVFRTHPDAPRVLIANSNAGSWIYIGSQGIVQG
TYETFAEVARQHFGGTLAGTITLTAGLGGMGGAQPLAVTMNGGVCLAIEV
DPARIQRRIDTNYLDTMTDSLDAALEMAKQAKEEKKALSIGLVGNAAEVL
PRLVETGFVPDVLTDQTSAHDPLNGYIPAGLTLDEAAELRARDPKQYIAR
AKQSIAAHVRAMLAMQKQGAVTFDYGNNIRQVAKDEGVDDAFSFPGFVPA
YIRPLFCEGKGPFRWVALSGDPEDIYKTDEVILREFSDNERLCHWIRMAQ
KRIKFQGLPARICWLGYGERAKFGKIINDMVAKGELKAPIVIGRDEGMKD
GSDAIADWPILNALLNAVGGASWVSVHHGGGVGMGYSIHAGMVIVADGTK
EAEKRLERVLTTDPGLGVIRHADAGYELAIRTAKEKGIDMPML
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 chain1x87 Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1x87 2.4A X-ray structure of Urocanase protein complexed with NAD
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G169 G171 G172 M173 E192 V193 R197 N238 A239 Q259 T260 H263 Y269 I270 Y318 N320 F340
Binding residue
(residue number reindexed from 1)		G126 G128 G129 M130 E149 V150 R154 N195 A196 Q216 T217 H220 Y226 I227 Y275 N277 F297
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.49: urocanate hydratase.
Gene Ontology
Molecular Function
GO:0016153 urocanate hydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006547 L-histidine metabolic process
GO:0006548 L-histidine catabolic process
GO:0019556 L-histidine catabolic process to glutamate and formamide
GO:0019557 L-histidine catabolic process to glutamate and formate
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1x87, PDBe:1x87, PDBj:1x87
PDBsum1x87
PubMed
UniProtQ5L084|HUTU_GEOKA Urocanate hydratase (Gene Name=hutU)

[Back to BioLiP]