Structure of PDB 5g5g Chain C Binding Site BS01

Receptor Information
>5g5g Chain C (length=731) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFDKPAGENPIDQLKVVGRPHDRIDGPLKTTGTARYAYEWHEEAPNAAY
GYIVGSAIAKGRLTALDTDAAQKAPGVLAVITASNAGVLGKGDKNTARLL
GGPTIEHYHQAIALVVAETFEQARAAASLVQAHYRRNKGAYSLADEKQAV
NQPPEDTPDKNVGDFDGAFTSAAVKIDATYTTPDQSHMAMEPHASMAVWD
GNKLTLWTSNQMIDWCRTDLAKTLKVPVENVRIISPYIGGGFGGKLFLRS
DALLAALAARAVKRPVKVMLPRPSIPNNTTHRPATLQHLRIGADQSGKIT
AISHESWSGNLPGGTPETAVQQSELLYAGANRHTGLRLATLDLPEGNAMR
APGEAPGLMALEIAIDELAEKAGIDPVEFRILNDTQVDPAGPTRCFSRRQ
LIECLRTGADKFGWKQRNATPGQVRDGEWLVGHGVAAGFRNNLLEKSGAR
VHLEQNGTVTVETDMTDIGTGSYTILAQTAAEMLGVPLEQVAVHLGDSSF
PVSAGSGGQWGANTSTSGVYAACMKLREMIASAVGFDPEQSQFADGKITN
GTRSATLHEATAGGRLTAEESIEFGTLSKEYQQSTFAGHFVEVGVHSATG
EVRVRRMLAVCAAGRILNPKTARSQVIGAMTMGMGAALMEELAVDDRLGY
FVNHDMAGYEVPVHADIPKQEVIFLDDTDPISSPMKAKGVGELGLCGVSA
AIANAVYNATGIRVRDYPITLDKLLDKLPDV
Ligand information
Ligand IDMCN
InChIInChI=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
InChIKeyRBWYFPNWTRZKKZ-LOIMWUFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=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 3.341NC1=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 1.5.0C1=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 3.341NC1=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 10.04O=P(O)(OCC1Oc2nc3nc(nc(O)c3nc2C(S)=C1S)N)OP(=O)(O)OCC5OC(N4C(=O)N=C(N)C=C4)C(O)C5O
FormulaC19 H22 N8 O13 P2 S2
NamePTERIN CYTOSINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000263620965
PDB chain5g5g Chain C Residue 921 [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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PDB5g5g The Escherichia Coli Periplasmic Aldehyde Oxidoreductase is an Exceptional Member of the Xanthine Oxidase Family of Molybdoenzymes.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G240 G241 F242 R350 I468 G469 T470 G507 Q509 G511 A512 L617 N618 T621 Q625 K688 V690 G691 E692
Binding residue
(residue number reindexed from 1)		G240 G241 F242 R350 I468 G469 T470 G507 Q509 G511 A512 L617 N618 T621 Q625 K688 V690 G691 E692
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q211 L246 P316 Q322 R350 E692 L693
Catalytic site (residue number reindexed from 1) Q211 L246 P316 Q322 R350 E692 L693
Enzyme Commision number 1.2.99.6: carboxylate reductase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016903 oxidoreductase activity, acting on the aldehyde or oxo group of donors
GO:0030151 molybdenum ion binding
GO:0046872 metal ion binding
GO:0047770 carboxylate reductase activity
Biological Process
GO:0006974 DNA damage response
GO:0009056 catabolic process
GO:0110095 cellular detoxification of aldehyde
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:1990204 oxidoreductase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5g5g, PDBe:5g5g, PDBj:5g5g
PDBsum5g5g
PubMed27622978
UniProtP77489|PAOC_ECOLI Aldehyde oxidoreductase molybdenum-binding subunit PaoC (Gene Name=paoC)

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