Structure of PDB 4u7w Chain A Binding Site BS01

Receptor Information
>4u7w Chain A (length=390) Species: 41 (Stigmatella aurantiaca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVTVEMEADAVLDAEIALGKALPPVTGALRTILLTGATGFLGAFLLEELC
RRTDARIYCLVRSKTQEGMNRIRKNLESYSLWNEALAPRIVPVRGDIGQP
LLGLSEKEFQRLSEEIDAIYHNGALVNFLYPYESMRAANVLGTREILRLA
TRTRIKPLHYVSTVSVLPLGRKAPIREDEPLEGPSSLVGGYAQSKWVAEK
LVREASRRGLPVTILRPGRVTGHSRTGAWNTDDLVCRTLKGCVRMGVAPS
VDALLDLTPVDYVSSAIVDLSMRPESIGQTYHLVNPQFVRADEMWNYMRA
FGYGLRVLPYDQWLSELGSAASSDSELGDLLMFLQQVDRSVGGPRMVVCD
SGDTLKALGGTGTSCPSVDASLISTYLSSLVHRGFLKAPE
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)OP(=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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4u7w Chain A Residue 1601 [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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PDB4u7w Comprehensive Structural and Biochemical Analysis of the Terminal Myxalamid Reductase Domain for the Engineered Production of Primary Alcohols.
Resolution1.899 Å
Binding residue
(original residue number in PDB)		G1155 T1157 G1158 F1159 L1160 R1181 R1191 D1216 I1217 N1242 A1244 V1281 T1283 Y1311 K1315 V1340
Binding residue
(residue number reindexed from 1)		G36 T38 G39 F40 L41 R62 R71 D96 I97 N122 A124 V161 T163 Y191 K195 V220
Annotation score4
Binding affinityMOAD: Kd=45uM
Enzymatic activity
Catalytic site (original residue number in PDB) A1136
Catalytic site (residue number reindexed from 1) A17
Enzyme Commision number ?
External links