Structure of PDB 3q2k Chain D Binding Site BS01

Receptor Information

>3q2k Chain D (length=343) Species: 257313 (Bordetella pertussis Tohama I)

DRKIRFGLVGCGRISKNHIGAIAQHGDRAELVEICDTNPEALQAAEAATG
ARPFSSLSDMLAQGNADALVLATPSGLHPWQAIEVAQAGRHVVSEKPMAT
RWEDGKRMVKACDEAGVRLFVVKQNRRNATLQLVKKAIEQGRFGRIYMVT
VNVFWTRPQEYYDAARWRGKWEWDGGAFMNQASHYVDLLDWLVGPVESVY
AYTATLARRIEAEDTGVAALRWRHGAMGSINVTMLTYPQNLEGSITILGE
KGTVRVGGVAVNRIDEWKFAEPHPDDDKIREANYETTSVYGFGHPLYYDN
VINCLRGDCEPETDGREGLQSLALLTAIYRSARDGVRIPLPLD

Ligand information

• Ligand ID: NAI
• InChI: InChI=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
• InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: NC(=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 1.5.0: c1nc(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 3.341: NC(=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
• Formula: C21 H29 N7 O14 P2
• Name: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
  NADH
• ChEMBL: CHEMBL1234616
• DrugBank: DB00157
• ZINC: ZINC000008215403
• PDB chain: 3q2k Chain D Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q2k Biochemical and Structural Characterization of WlbA from Bordetella pertussis and Chromobacterium violaceum: Enzymes Required for the Biosynthesis of 2,3-Diacetamido-2,3-dideoxy-d-mannuronic Acid.
• Resolution: 2.13 Å
• Binding residue (original residue number in PDB): G17 G19 R20 I21 D43 T44 T80 P81 S82 L84 H85 E102 K103 Q131 W174 R175 H191 H301
• Binding residue (residue number reindexed from 1): G10 G12 R13 I14 D36 T37 T73 P74 S75 L77 H78 E95 K96 Q124 W167 R168 H184 H294
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): K103 H191
• Catalytic site (residue number reindexed from 1): K96 H184

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:3q2k, PDBe:3q2k, PDBj:3q2k
• PDBsum: 3q2k
• PubMed: 21241053
• UniProt: Q79H45