Structure of PDB 1vl0 Chain B Binding Site BS01

Receptor Information
>1vl0 Chain B (length=280) Species: 272562 (Clostridium acetobutylicum ATCC 824) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILITGANGQLGREIQKQLKGKNVEVIPTDVQDLDITNVLAVNKFFNEK
KPNVVINCAAHTAVDKCEEQYDLAYKINAIGPKNLAAAAYSVGAEIVQIS
TDYVFDGEAKEPITEFDEVNPQSAYGKTKLEGENFVKALNPKYYIVRTAW
LYGDGNNFVKTMINLGKTHDELKVVHDQVGTPTSTVDLARVVLKVIDEKN
YGTFHCTCKGICSWYDFAVEIFRLTGIDVKVTPCTTEEFPRPAKRPKYSV
LRNYMLELTTGDITREWKESLKEYIDLLQM
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain1vl0 Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vl0 Crystal structure of DTDP-4-dehydrorhamnose reductase, rfbD ortholog (CAC2315) from Clostridium acetobutylicum at 2.05 A resolution
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G10 Q11 D31 V32 L35 I37 C58 A59 A60 T62 I99 T101 Y125 K129 T148 L151
Binding residue
(residue number reindexed from 1)		G10 Q11 D31 V32 L35 I37 C58 A59 A60 T62 I99 T101 Y125 K129 T148 L151
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.133: dTDP-4-dehydrorhamnose reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008831 dTDP-4-dehydrorhamnose reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019305 dTDP-rhamnose biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vl0, PDBe:1vl0, PDBj:1vl0
PDBsum1vl0
PubMed
UniProtQ97GQ1

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