Structure of PDB 6gqi Chain B Binding Site BS02

Receptor Information
>6gqi Chain B (length=529) Species: 37926 (Thermocrispum municipale) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDLDAIVIGAGFGGIYMLHKLRNDLGLSVRVFEKGGGVGGTWYWNKYPG
AKSDTEGFVYRYSFDKELLREYDWTTRYLDQPDVLAYLEHVVERYDLARD
IQLNTEVTDAIFDEETELWRVTTAGGETLTARFLVTALGLLSRSNIPDIP
GRDSFAGRLVHTNAWPEDLDITGKRVGVIGTGSTGTQFIVAAAKMAEQLT
VFQRTPQYCVPSGNGPMDPDEVARIKQNFDSIWDQVRSSTVAFGFEESTV
EAMSVSESERQRVFQQAWDKGNGFRFMFGTFCDIATNPEANAAAAAFIRS
KIAEIVKDPETARKLTPTDLYAKRPLCNEGYYETYNRDNVSLVSLKETPI
EEIVPQGVRTSDGVVHELDVLVFATGFDAVDGNYRAMNLRGRDGRHINEH
WTEGPTSYLGVTKAGFPNMFMILGPNGPFTNLPPSIEAQVEWISDLIDKA
TREGLTTVEPTADAEREWTETCAEIANMTLFPKADSWIFGANIPGKRHAV
MFYLGGLGNYRRQLADVADGGYRGFQLRG
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6gqi Chain B Residue 602 [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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PDB6gqi Side-Chain Pruning Has Limited Impact on Substrate Preference in a Promiscuous Enzyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K57 S58 D59 L146 P152 I184 G185 G187 S188 T189 Q192 R209 T210 R329 A379 T380 G381 W492
Binding residue
(residue number reindexed from 1)		K52 S53 D54 L141 P147 I179 G180 G182 S183 T184 Q187 R204 T205 R324 A374 T375 G376 W487
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.22: cyclohexanone monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0018667 cyclohexanone monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:6gqi, PDBe:6gqi, PDBj:6gqi
PDBsum6gqi
PubMed30687578
UniProtA0A1L1QK40

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