Structure of PDB 7x7i Chain B Binding Site BS01

Receptor Information
>7x7i Chain B (length=583) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTYTIFGAGPAGLYTAWRLVTGGKAVAGDTIQLYEWGDYAFDGPGSGTR
LPAGRIVTHFCNDDPKQSYIEAGGMRFIEWDGTKSQGHQLVTLTIQALGL
SGKVIDFNTTDNPLLFLREEHIYQNDLATHPAPYNTPGNNEQPAATLFSN
ISALITGDAPVSTRTQQCAFYGSGRLPSTFNSFVYPPGSIAGNIGYWNVF
YDQAGNEGYEYAADAGGYTSNVINWNAANAAVYNGEFAPGGAFKTVNGGY
SQVFVQLYQQTLAAAQEAGVAFTLTQRTRLHSVWLEDDVVNYRLASAENP
FKGGAVQTTQNAFLAMPPASLDLVAEATRYADMPEGTLDILNAEGVQLYM
DGVIRQPSMRVMLFFDRPWWTDADVPYPPDLTSDGAPNTFGPTITDLPLR
QVYYFGNNSDGTANPVYGVLASYDDMQYVQFWQELEIDVGERRKVPIDQD
YQVLFGPRKATDTMIRMVLLELAKVHWGDPNAAHQIPWPVEAIFNDFSLN
PFGAGYHAWAAHYDICDVMQRIRQPTGLVPGATAANLFIIGEAYSNDQAW
VEGAFCTAESVLVDYYGMTTIADTTNYPLICAC
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 chain7x7i Chain B Residue 601 [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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PDB7x7i Reaction Mechanism of Ancestral l-Lys alpha-Oxidase from Caulobacter Species Studied by Biochemical, Structural, and Computational Analysis
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G9 G11 P12 A13 E37 W38 Y41 G55 R56 I57 G74 G75 M76 R77 Y251 R280 L281 A316 M317 P318 S321 R361 F498 F503 G506 Y507 G542 E543 A550 W551 V552
Binding residue
(residue number reindexed from 1)		G8 G10 P11 A12 E36 W37 Y40 G54 R55 I56 G73 G74 M75 R76 Y250 R279 L280 A315 M316 P317 S320 R360 F497 F502 G505 Y506 G541 E542 A549 W550 V551
Annotation score4
External links