FMO DATABASE

FMODB ID: PK933

Calculation Name: 1L2Y-A-MD4-54000ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-55435.561825
FMO2-HF: Nuclear repulsion	47996.605208
FMO2-HF: Total energy	-7438.956616
FMO2-MP2: Total energy	-7461.335816

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:ASN)

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

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.
17.756	14.502	20.861	-7.326	-10.279	0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.927

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	TYR	0	0.131	0.082	2.357	3.072	5.384	4.534	-2.437	-4.409	0.009
4	4	ILE	0	-0.005	-0.029	1.755	-5.579	-11.905	16.296	-4.600	-5.369	0.021
5	5	GLN	0	-0.071	-0.046	3.775	-0.532	0.228	0.031	-0.289	-0.501	0.002
6	6	TRP	0	0.023	0.050	5.515	1.973	1.973	0.000	0.000	0.000	0.000
7	7	LEU	0	0.014	-0.005	6.448	2.356	2.356	0.000	0.000	0.000	0.000
8	8	LYS	1	0.926	0.958	6.642	34.554	34.554	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.813	-0.899	9.540	-24.651	-24.651	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	0.008	11.269	1.804	1.804	0.000	0.000	0.000	0.000
11	11	GLY	0	0.012	-0.024	10.674	1.024	1.024	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.019	11.502	0.207	0.207	0.000	0.000	0.000	0.000
13	13	SER	0	0.024	0.033	14.924	1.047	1.047	0.000	0.000	0.000	0.000
14	14	SER	0	-0.100	-0.044	12.517	-0.150	-0.150	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	-0.005	14.562	0.759	0.759	0.000	0.000	0.000	0.000
16	16	ARG	1	0.794	0.899	9.094	26.417	26.417	0.000	0.000	0.000	0.000
17	17	PRO	0	0.077	0.032	13.280	-0.161	-0.161	0.000	0.000	0.000	0.000
18	18	PRO	0	0.013	0.005	9.333	-1.269	-1.269	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.096	-0.040	5.446	-0.115	-0.115	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.917	-0.948	8.477	-23.000	-23.000	0.000	0.000	0.000	0.000

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