Structure of PDB 1uwk Chain A Binding Site BS01

Receptor Information
>1uwk Chain A (length=554) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNKYRDVEIRAPRGNKLTAKSWLTEAPLRMLMNNLDPQVAENPKELVVYG
GIGRAARNWECYDKIVETLTRLEDDETLLVQSGKPVGVFKTHSNAPRVLI
ANSNLVPHWANWEHFNELDAKGLAMYGQMTAGSWIYIGSQGIVQGTYETF
VEAGRQHYGGSLKGKWVLTAGLGGMGGAQPLAATLAGACSLNIESQQSRI
DFRLETRYVDEQATDLDDALVRIAKYTAEGKAISIALHGNAAEILPELVK
RGVRPDMVTDQTSAHDPLNGYLPAGWTWEQYRDRAQTEPAAVVKAAKQSM
AVHVQAMLDFQKQGVPTFDYGNNIRQMAKEEGVADAFDFPGFVPAYIRPL
FCRGVGPFRWAALSGEAEDIYKTDAKVKELIPDDAHLHRWLDMARERISF
QGLPARICWVGLGLRAKLGLAFNEMVRSGELSAPVVIGRDHLDSGSVSSP
NAETEAMRDGSDAVSDWPLLNALLNTAGGATWVSLHHGGGVGMGFSQHSG
MVIVCDGTDEAAERIARVLTNDPGTGVMRHADAGYDIAIDCAKEQGLDLP
MITG
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 chain1uwk Chain A Residue 1558 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uwk Structure and Action of Urocanase
Resolution1.19 Å
Binding residue
(original residue number in PDB)		Y52 G53 G54 I145 G176 G177 M178 G179 E197 S198 Q199 N243 A244 Q264 T265 S266 H268 Y274 L275 W281 Y323 G324 N325 F345 G493
Binding residue
(residue number reindexed from 1)		Y49 G50 G51 I142 G173 G174 M175 G176 E194 S195 Q196 N240 A241 Q261 T262 S263 H265 Y271 L272 W278 Y320 G321 N322 F342 G490
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1uwk, PDBe:1uwk, PDBj:1uwk
PDBsum1uwk
PubMed15313616
UniProtP25080|HUTU_PSEPU Urocanate hydratase (Gene Name=hutU)

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