FMO DATABASE

FMODB ID: 3NZYL

Calculation Name: 1L2Y-A-MD57-55800ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTU

Chain ID: A

ChEMBL ID:

UniProt ID: A2NN81

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	No
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	10
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-24928.082099
FMO2-HF: Nuclear repulsion	20325.790113
FMO2-HF: Total energy	-4602.291987
FMO2-MP2: Total energy	-4615.765766

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )

Summations of interaction energy for fragment #1(:1:GLN )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-159.698	-162.265	41.354	-17.911	-20.877	-0.183

Interaction energy analysis for fragmet #1(:1:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / q_NPA : 0.851

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	3	GLN	0	0.065	0.048	1.784	-9.159	-12.576	12.736	-4.435	-4.885	-0.031
4	4	GLN	0	-0.035	-0.019	3.618	2.552	2.724	-0.002	0.060	-0.230	0.000
5	5	GLN	0	-0.031	-0.047	4.659	-4.467	-4.408	-0.001	-0.005	-0.053	0.000
6	6	GLN	0	-0.033	0.010	1.958	-5.016	-6.452	6.859	-2.286	-3.137	-0.021
7	7	GLN	0	0.014	0.021	2.939	2.821	3.409	0.710	-0.019	-1.279	-0.002
8	8	GLN	0	0.027	0.002	2.669	-12.449	-10.752	2.280	-1.297	-2.679	-0.013
9	9	GLN	0	-0.003	-0.001	3.172	-6.178	-4.697	0.112	-0.641	-0.953	-0.006
10	10	GLN	-1	-0.830	-0.901	1.801	-127.802	-129.513	18.660	-9.288	-7.661	-0.110

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Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )