Structure of PDB 1w1u Chain B Binding Site BS02

Receptor Information
>1w1u Chain B (length=550) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNYRDVEIRAPRGNKLTAKSWLTEAPLRMLMNNLDPQVAENPKELVVYGG
IGRAARNWECYDKIVETLTRLEDDETLLVQSGKPVGVFKTHSNAPRVLIA
NSNLVPHWANWEHFNELDAKGLAMYGQMTAGSWIYIGSQGIVQGTYETFV
EAGRQHYGGSLKGKWVLTAGLGGMGGAQPLAATLAGACSLNIESQQSRID
FRLETRYVDEQATDLDDALVRIAKYTAEGKAISIALHGNAAEILPELVKR
GVRPDMVTDQTSAHDPLNGYLPAGWTWEQYRDRAQTEPAAVVKAAKQSMA
VHVQAMLDFQKQGVPTFDYGNNIRQMAKEEGVANAFDFPGFVPAYIRPLF
CRGVGPFRWAALSGEAEDIYKTDAKVKELIPDDAHLHRWLDMARERISFQ
GLPARICWVGLGLRAKLGLAFNEMVRSGELSAPVVIGRDHLDSGSVSSPN
AETEAMRDGSDAVSDWPLLNALLNTAGGATWVSLHHGGGVGMGFSQHSGM
VIVCDGTDEAAERIARVLTNDPGTGVMRHADAGYDIAIDCAKEQGLDLPM
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 chain1w1u Chain B Residue 1555 [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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PDB1w1u Structure and Action of Urocanase
Resolution2.23 Å
Binding residue
(original residue number in PDB)		Y52 G53 G54 I145 G176 G177 M178 I196 E197 S198 Q199 N243 A244 Q264 T265 S266 H268 Y274 L275 W281 G324 N325 L445 G493
Binding residue
(residue number reindexed from 1)		Y48 G49 G50 I141 G172 G173 M174 I192 E193 S194 Q195 N239 A240 Q260 T261 S262 H264 Y270 L271 W277 G320 N321 L441 G489
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:1w1u, PDBe:1w1u, PDBj:1w1u
PDBsum1w1u
PubMed15313616
UniProtP25080|HUTU_PSEPU Urocanate hydratase (Gene Name=hutU)

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