Structure of PDB 2fr1 Chain A Binding Site BS01

Receptor Information

>2fr1 Chain A (length=456) Species: 1836 (Saccharopolyspora erythraea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DEVSALRYRIEWRPTGAGEPARLDGTWLVAKYAGTADETSTAAREALESA
GARVRELVVDARCGRDELAERLRSVGEVAGVLSLLAVDEAEPEEAPLALA
SLADTLSLVQAMVSAELGCPLWTVTESAVATGPFERVRNAAHGALWGVGR
VIALENPAVWGGLVDVPAGSVAELARHLAAVVSGGAGEDQLALRADGVYG
RRWVRAAAPATDDEWKPTGTVLVTGGTGGVGGQIARWLARRGAPHLLLVS
RSGPDADGAGELVAELEALGARTTVAACDVTDRESVRELLGGIGDDVPLS
AVFHAAATLDDGTVDTLTGERIERASRAKVLGARNLHELTRELDLTAFVL
FSSFASAFGAPGLGGYAPGNAYLDGLAQQRRSDGLPATAVAWGTWAFRRH
GVIEMPPETACRALQNALDRAEVCPIVIDVRWDRFLLAYTAQRPTRLFDE
IDDARR

Ligand information

Ligand ID

NDP

InChI

InChI=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

InChIKey

ACFIXJIJDZMPPO-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1nc(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

Formula

C21 H30 N7 O17 P3

Name

NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

PDB chain

2fr1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2fr1 The Structure of a Ketoreductase Determines the Organization of the beta-Carbon Processing Enzymes of Modular Polyketide Synthases
Resolution	1.79 Å
Binding residue (original residue number in PDB)	G1676 V1677 S1697 R1698 S1699 C1725 D1726 V1727 A1753 L1756 A1775 Y1813 G1840
Binding residue (residue number reindexed from 1)	G229 V230 S250 R251 S252 C278 D279 V280 A306 L309 A328 Y366 G393
Annotation score	4

Enzymatic activity

Enzyme Commision number

2.3.1.94: 6-deoxyerythronolide-B synthase.

External links

PDB	RCSB:2fr1, PDBe:2fr1, PDBj:2fr1
PDBsum	2fr1
PubMed	16564177
UniProt	Q03131\|ERYA1_SACER 6-deoxyerythronolide-B synthase EryA1, modules 1 and 2 (Gene Name=eryA)

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