Structure of PDB 8cp5 Chain B Binding Site BS01

Receptor Information
>8cp5 Chain B (length=599) Species: 1424099 (Streptomyces sp. V2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSVAVVGAGPRGTSVLERLCASAPELLAPGVRLTVHVVDPAPPGPGRVW
RTAQSEDLLMNTVASQVTLFTDESVNCSGPILAGPSLHEWADGAIGPDDY
PTRALYGRYLEWVFARTLRHAPPSVRVETHRARAVRLDDAADGRQHLALD
NGRTLTGLSAVVLAQGHLPVRPSAAVLRDTEHADRHALRHIPPANPADVD
LTVISPGEPVLLRGLGLNFFDHMALLTTGRGGTYVREDGVLRYVPSGREP
RVYAGSRRGLPYQARGDNAKGPYGRHLPEVLTPEAVSAFRKRADSGEAPD
FLRDIWPLVAKEVETVYYTALVRHPDFAPRYLSLPYGDPQEAELLAEFGV
DADARWDWERVSRPYAQREFAHRGEWRQWLLGYLRADAAEALRGNVDGPL
KAALDVLRDLRNELRLVVDHRGLRGDSRRDHLDRWYTPLNAFLSIGPPRR
RIEELTALLEAGVVEVLGPRLEVTREDGAWLARSPDVPGSAVRVTTLIEA
RLPEPDLGQTADALLAHLRETGQCRAHVVDGYTTGGIDVSARPYHLVDRE
GVAHPRRFAFGVPTEGVHWVTAAGARPGVDSVTLSDADAVARAVLRVAG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8cp5 Chain B Residue 701 [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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PDB8cp5 A biosynthetic aspartate N-hydroxylase performs successive oxidations by holding intermediates at a site away from the catalytic center.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		V8 G9 G11 P12 R13 V40 D41 P42 G48 R49 V50 W51 M61 N62 T63 R104 R134 A135 Q166 G167 H168 L169 A573 A574 G575
Binding residue
(residue number reindexed from 1)		V7 G8 G10 P11 R12 V39 D40 P41 G47 R48 V49 W50 M60 N61 T62 R103 R133 A134 Q165 G166 H167 L168 A572 A573 G574
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8cp5, PDBe:8cp5, PDBj:8cp5
PDBsum8cp5
PubMed37302552
UniProtA0A2V1NMV1

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