Structure of PDB 3rha Chain B Binding Site BS01

Receptor Information

>3rha Chain B (length=452) Species: 290340 (Paenarthrobacter aurescens TC1)

MQNLDRDVVIVGAGPSGLTAARELKKAGLSVAVLEARDRVGGRTWTDTID
GAMLEIGGQWVSPDQTVLMELLDELGLKMYSRYRDGESVYIGADGKRTQY
TGDTFPVNETTKAEMDKLVAILDELAAEIGPTEPWAHPKARELDTISFHH
WLRQNSNDEEACNNIGLFIAGGMLTKPAHAFSALQAVLMAASAGSFSHLT
DEDFILDKRVIGGMQQVSLLQAAELGDDVVLNSPVRTIKWDENGVSVVSE
RATVNARFVIMAVPPNLYSRVSFDPPLPRRQHQMHQHQSLGLVIKVHAVY
DTPFWREEGLSGTGFSAGALVQEVYDNTNHGDSRGTLVGFVSDEKADAVF
ELSAEDRKKAILESIAGFLGDKALTPEVYYESDWGSEEWTRGAYASSYDL
GGLHRYGKDQHANVGPIYWSSSDLAAEGYQHVDGAVRMGQATAARIVEAN
KL

Ligand information

• Ligand ID: FDA
• InChI: InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: YPZRHBJKEMOYQH-UYBVJOGSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(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
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(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
  ACDLabs 10.04: O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
• Formula: C27 H35 N9 O15 P2
• Name: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
• ZINC: ZINC000095099885
• PDB chain: 3rha Chain B Residue 484

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rha The crystal structure of Oxidoreductase from Arthrobacter aurescens
• Resolution: 2.052 Å
• Binding residue (original residue number in PDB): V13 G14 G16 P17 S18 E37 A38 R39 G44 R45 G59 G60 Q61 W62 P236 V237 V265 W386 W391 Y396 S423 S424 Q432 H433 V434 A437
• Binding residue (residue number reindexed from 1): V11 G12 G14 P15 S16 E35 A36 R37 G42 R43 G57 G58 Q59 W60 P234 V235 V263 W384 W389 Y394 S421 S422 Q430 H431 V432 A435
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S64 S199 K297
• Catalytic site (residue number reindexed from 1): S62 S197 K295
• Enzyme Commision number: 1.4.3.10: putrescine oxidase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0050232 putrescine oxidase activity

External links

• PDB: RCSB:3rha, PDBe:3rha, PDBj:3rha
• PDBsum: 3rha
• UniProt: A1R0W1