Structure of PDB 1n60 Chain B Binding Site BS02

Receptor Information
>1n60 Chain B (length=803) Species: 504832 (Afipia carboxidovorans OM5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVR
SSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVL
ADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPD
APLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDM
FTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLP
EHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLS
TTSFARDYHMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFM
NICTGSYDMPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETL
AQRLEMDSADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGY
HQLRAEQKAKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMF
DSAEIRIHPTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEG
NTDTAPYGLGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDL
EWDVDRFRVKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMT
YPFGAYFCIMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEA
FAVAMGQEIRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPI
GAKGVGESPHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLG
LHV
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 chain1n60 Chain B 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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PDB1n60 Catalysis at a dinuclear [CuSMo(=O)OH] cluster in a CO dehydrogenase resolved at 1.1-A resolution
Resolution1.19 Å
Binding residue
(original residue number in PDB)		G270 F271 R387 Q528 G529 Q530 H532 T535 T567 Y568 G569 S570 S572 T573 C686 I690 I694 I695 Q698 K759 G760 V761 E763
Binding residue
(residue number reindexed from 1)		G264 F265 R381 Q522 G523 Q524 H526 T529 T561 Y562 G563 S564 S566 T567 C680 I684 I688 I689 Q692 K753 G754 V755 E757
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) Q234 V269 P346 I352 R381 C382 E757 S758
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:1n60, PDBe:1n60, PDBj:1n60
PDBsum1n60
PubMed12475995
UniProtP19919|DCML_AFIC5 Carbon monoxide dehydrogenase large chain (Gene Name=coxL)

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