Structure of PDB 1t3q Chain E Binding Site BS01

Receptor Information

>1t3q Chain E (length=786) Species: 303 (Pseudomonas putida)

MMKHEVVALKKKSIGTSVLRREDTRLLTGRGRYIADLVLSGMLHVASLRS
PFAHARIVSIDVADAQALPGVELVWCGADVAELSQGIVATMQVEGFQTTI
QPLLANGVTRFVGEIVAVVVASSRAIAEDAAQLIQVEYEELPAVTGIEAA
LEGEARANDTLAGNVVSRTSRARDELAPIFASSAGVVRGQFSCGRVSACP
METRGAVAQYEWTTQQLILWTATQMPSFVRTMVAMFCAIPEHLIEVRVPD
VGGGFGQKAHLHPEELLVCLLSRALGRPVRWIEDRQENFLGATHAKQQRN
EMGLAFDGDGRFLALENRSITDGGAYNNLPWTQLVESHVGNAVILGVYKV
PAVSEESIAVATNKCPIGAYRGVGFTAGQIARETLIDRAARQLGLSPFEI
RRRNVVMPEDFPFTNRLGQTHREGTYLQTINLLEEMVNPEAFRQRQAEAR
ARGKYLGLGVSVFNEVTGTGTRTLSFLGTPTTTHDSATVRIDPTGKVTVT
TSLASSGQGHETTLAQIAADVLGVPASDVVIQAGSTKNTYGFGAYASRGA
VIGAGSIGRAASIVRERVKQLAGHLLEAASEDIVIEDGLVHVAGVPAKGM
PFAEVVGAAYFADATHPPGFDATLEATATYDPSDLVLANGGHAAIVEIDA
STYATRVTDFFAVEDCGTMINPMIVEGQIRGGIAQAIGQTLLEEVIYDDF
GQLVTTTLMDYLIPTTLDVPDIRIRHLETPSPLVPGGIKGMGESAMISAP
AAVVAAVNDALAHLEVVIETVPITPERIFRSIQERP

Ligand information

• Ligand ID: MCN
• InChI: InChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)/t5-,6-,10-,11-,17-/m1/s1
• InChIKey: RBWYFPNWTRZKKZ-LOIMWUFNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)S)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)S)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[CH](O)[CH]2O
  ACDLabs 10.04: O=P(O)(OCC1Oc2nc3nc(nc(O)c3nc2C(S)=C1S)N)OP(=O)(O)OCC5OC(N4C(=O)N=C(N)C=C4)C(O)C5O
• Formula: C19 H22 N8 O13 P2 S2
• Name: PTERIN CYTOSINE DINUCLEOTIDE
• ZINC: ZINC000263620965
• PDB chain: 1t3q Chain E Residue 4920

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1t3q Active site geometry and substrate recognition of the molybdenum hydroxylase quinoline 2-oxidoreductase.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G254 F255 R371 S506 G507 Q508 H510 T513 Y545 S547 G549 A550 C666 M669 I670 V675 Q678 K739 G740 M741 G742
• Binding residue (residue number reindexed from 1): G254 F255 R371 S506 G507 Q508 H510 T513 Y545 S547 G549 A550 C666 M669 I670 V675 Q678 K739 G740 M741 G742
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q224 A259 E336 V343 R371 E743 S744
• Catalytic site (residue number reindexed from 1): Q224 A259 E336 V343 R371 E743 S744
• Enzyme Commision number: 1.3.99.17: quinoline 2-oxidoreductase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1t3q, PDBe:1t3q, PDBj:1t3q
• PDBsum: 1t3q
• PubMed: 15296736
• UniProt: P72224