Structure of PDB 3zv6 Chain A Binding Site BS01

Receptor Information
>3zv6 Chain A (length=275) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHG
GNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLP
EDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNG
GGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLS
EQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLN
YDGGMGVRGFLTAAGGADLPEKLNI
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 chain3zv6 Chain A Residue 1276 [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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PDB3zv6 Biochemical Studies and Ligand-Bound Structures of Biphenyl Dehydrogenase from Pandoraea Pnomenusa Strain B-356 Reveal a Basis for Broad Specificity of the Enzyme.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		G12 S15 G16 D36 K37 D59 V60 N86 G88 T140 S142 Y155 K159 M187 T189 D190 L191
Binding residue
(residue number reindexed from 1)		G12 S15 G16 D36 K37 D59 V60 N86 G88 T140 S142 Y155 K159 M187 T189 D190 L191
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S142 Y155 K159
Catalytic site (residue number reindexed from 1) G16 S142 Y155 K159
Enzyme Commision number 1.3.1.56: cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0018509 cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase activity
Biological Process
GO:0009056 catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zv6, PDBe:3zv6, PDBj:3zv6
PDBsum3zv6
PubMed21880718
UniProtQ46381|BPHB_COMTE Cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase (Gene Name=bphB)

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