Structure of PDB 1n63 Chain E Binding Site BS02

Receptor Information
>1n63 Chain E (length=795) Species: 504832 (Afipia carboxidovorans OM5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARI
KSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQ
NQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDI
KDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHP
SPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIA
PDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDY
HMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFMNICTGSYD
MPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETLAQRLEMDS
ADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGYHQLRAEQK
AKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMFDSAEIRIH
PTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEGNTDTAPYG
LGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDLEWDVDRFR
VKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMTYPFGAYFC
IMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEAFAVAMGQE
IRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPIGAKGVGES
PHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLGLHV
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 chain1n63 Chain E Residue 4920 [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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PDB1n63 Catalysis at a dinuclear [CuSMo(=O)OH] cluster in a CO dehydrogenase resolved at 1.1-A resolution
Resolution1.21 Å
Binding residue
(original residue number in PDB)		G270 F271 R387 Q528 G529 Q530 H532 T535 T567 Y568 S570 S572 T573 C686 T688 I690 I694 I695 Q698 K759 G760 V761 E763
Binding residue
(residue number reindexed from 1)		G256 F257 R373 Q514 G515 Q516 H518 T521 T553 Y554 S556 S558 T559 C672 T674 I676 I680 I681 Q684 K745 G746 V747 E749
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q240 V275 P352 I358 R387 C388 E763 S764
Catalytic site (residue number reindexed from 1) Q226 V261 P338 I344 R373 C374 E749 S750
Enzyme Commision number 1.2.5.3: aerobic carbon monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005507 copper ion binding
GO:0008805 carbon-monoxide oxygenase activity
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion binding
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1n63, PDBe:1n63, PDBj:1n63
PDBsum1n63
PubMed12475995
UniProtP19919|DCML_AFIC5 Carbon monoxide dehydrogenase large chain (Gene Name=coxL)

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