Structure of PDB 8k32 Chain C Binding Site BS01

Receptor Information
>8k32 Chain C (length=333) Species: 643648 (Syntrophothermus lipocalidus DSM 12680) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARMYYDADANLDLLKGKTIAVIGYGSQGHAQAQNLHDSGLEVVVGLRKPE
DDFTTAEWNQVVADGLTPLPVDEAARAAQIIQILVPDDIQAKVYREKIEP
YLNEGDALGFSHGFNIHFGQIVPPPSVDVFMVAPKSPGHLVRRMYRQGVG
VPGLIAVHNDHTGKALETGLAYAKGIGCTRAGVIATTFKEETETDLFGEQ
CVLCGGVTELIKAGFDTLVEAGYQPEIAYFECLHELKLIVDLIYEGGIGL
MRYSVSDTAEYGDLTVGPRIINENTRAEMKKVLAAIQDGTFARELLLEFQ
VGRPVFSALRRKGQEHLIEKVGKELRAMMPWLK
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 chain8k32 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k32 Structural bases of coenzyme specificity of thermophilic ketol-acid reductoisomerase
Resolution2.12 Å
Binding residue
(original residue number in PDB)		Y25 G26 S27 Q28 R48 E58 L85 V86 P87 D88 V94 S112 H113
Binding residue
(residue number reindexed from 1)		Y24 G25 S26 Q27 R47 E57 L84 V85 P86 D87 V93 S111 H112
Annotation score3
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine 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:8k32, PDBe:8k32, PDBj:8k32
PDBsum8k32
PubMed
UniProtD7CJ24

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