Structure of PDB 3rfv Chain A Binding Site BS01

Receptor Information
>3rfv Chain A (length=265) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCD
LADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAH
GQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYF
DKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCP
VVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALV
RFQGGTFVDNPIFKQ
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 chain3rfv Chain A Residue 400 [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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PDB3rfv Crystal Structure of Uronate Dehydrogenase from Agrobacterium tumefaciens.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G10 G13 Q14 L15 D34 L35 D51 L52 L71 G72 G73 S75 A109 S111 Y136 K140 I163 S165 C166
Binding residue
(residue number reindexed from 1)		G9 G12 Q13 L14 D33 L34 D50 L51 L70 G71 G72 S74 A108 S110 Y135 K139 I162 S164 C165
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.203: uronate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050388 uronate dehydrogenase activity

View graph for
Molecular Function
External links
PDB RCSB:3rfv, PDBe:3rfv, PDBj:3rfv
PDBsum3rfv
PubMed21676870
UniProtQ7CRQ0|URODH_AGRFC Uronate dehydrogenase (Gene Name=udh)

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