FMO DATABASE

FMODB ID: P85GY

Calculation Name: 1L2Y-A-MD4-63300ps

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	-55462.048359
FMO2-HF: Nuclear repulsion	48023.043209
FMO2-HF: Total energy	-7439.00515
FMO2-MP2: Total energy	-7461.382655

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.
3.232	5.966	9.488	-4.783	-7.44	0.031

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 : 0.886 / q_NPA : 0.918

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	0.046	0.033	2.661	6.546	9.484	1.351	-1.594	-2.695	0.005
4	4	ILE	0	0.012	-0.013	1.940	-4.794	-5.428	8.122	-2.994	-4.495	0.025
5	5	GLN	0	0.013	0.001	3.940	-6.533	-6.103	0.015	-0.195	-0.250	0.001
6	6	TRP	0	0.005	0.034	5.811	1.857	1.857	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	0.004	5.896	1.948	1.948	0.000	0.000	0.000	0.000
8	8	LYS	1	0.873	0.926	7.232	28.615	28.615	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.787	-0.864	9.759	-22.707	-22.707	0.000	0.000	0.000	0.000
10	10	GLY	0	0.018	0.001	11.649	1.408	1.408	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	-0.011	10.859	0.946	0.946	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.008	-0.009	11.810	-0.152	-0.152	0.000	0.000	0.000	0.000
13	13	SER	0	-0.049	-0.020	14.939	0.611	0.611	0.000	0.000	0.000	0.000
14	14	SER	0	-0.033	-0.008	12.569	0.236	0.236	0.000	0.000	0.000	0.000
15	15	GLY	0	0.004	-0.002	14.695	0.252	0.252	0.000	0.000	0.000	0.000
16	16	ARG	1	0.833	0.905	9.030	25.072	25.072	0.000	0.000	0.000	0.000
17	17	PRO	0	0.003	0.005	13.487	-0.360	-0.360	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.011	9.707	-1.404	-1.404	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.061	-0.021	6.183	0.400	0.400	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.958	-0.983	7.988	-28.709	-28.709	0.000	0.000	0.000	0.000

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