Structure of PDB 1u7h Chain A Binding Site BS01

Receptor Information
>1u7h Chain A (length=341) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYFIDVPTMSDLVHDIGVAPFIGELAAALRDDFKRWQAFDKSARVASHSE
VGVIELMPVADKSRYAFKYVNGHPANTARNLHTVMAFGVLADVDSGYPVL
LSELTIATALRTAATSLMAAQALARPNARKMALIGNGAQSEFQALAFHKH
LGIEEIVAYDTDPLATAKLIANLKEYSGLTIRRASSVAEAVKGVDIITTV
TADKAYATIITPDMLEPGMHLNAVGGDCPGKTELHADVLRNARVFVEYEP
QTRIEGEIQQLPADFPVVDLWRVLRGETEGRQSDSQVTVFDSVGFALEDY
TVLRYVLQQAEKRGMGTKIDLVPWVEDDPKDLFSHTRGRAG
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 chain1u7h Chain A Residue 802 [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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PDB1u7h Ornithine Cyclodeaminase: Structure, Mechanism of Action, and Implications for the u-Crystallin Family;
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T84 R112 T113 G138 A139 Q140 D161 T162 V201 T202 A203 I210 V225 G226 D228 K232 S293 V294 G295
Binding residue
(residue number reindexed from 1)		T83 R111 T112 G137 A138 Q139 D160 T161 V200 T201 A202 I209 V224 G225 D227 K231 S292 V293 G294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E56 D228
Catalytic site (residue number reindexed from 1) E55 D227
Enzyme Commision number 4.3.1.12: ornithine cyclodeaminase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008473 ornithine cyclodeaminase activity
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0055129 L-proline biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1u7h, PDBe:1u7h, PDBj:1u7h
PDBsum1u7h
PubMed15518536
UniProtQ88H32|OCD_PSEPK Ornithine cyclodeaminase (Gene Name=ocd)

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