FMO DATABASE

FMODB ID: P8JGY

Calculation Name: 1L2Y-A-MD4-300ps

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: 2018-02-27

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. 1.20171205

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	-54908.921537
FMO2-HF: Nuclear repulsion	47470.004506
FMO2-HF: Total energy	-7438.917031
FMO2-MP2: Total energy	-7461.284803

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.
21.645	25.689	-0.002	-2.084	-1.958	-0.01

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 : 0.851 / q_NPA : 0.898

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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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	0.077	0.049	3.061	4.440	8.294	-0.001	-2.073	-1.780	-0.010
4	4	ILE	0	0.027	0.005	4.398	4.484	4.674	-0.001	-0.011	-0.178	0.000
5	5	GLN	0	0.067	0.007	6.305	6.132	6.132	0.000	0.000	0.000	0.000
6	6	TRP	0	0.011	0.032	8.162	1.410	1.410	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.025	-0.036	9.526	2.098	2.098	0.000	0.000	0.000	0.000
8	8	LYS	1	0.862	0.939	10.335	25.644	25.644	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.819	-0.891	12.412	-20.556	-20.556	0.000	0.000	0.000	0.000
10	10	GLY	0	0.027	0.013	14.079	1.153	1.153	0.000	0.000	0.000	0.000
11	11	GLY	0	0.019	0.014	13.169	0.739	0.739	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.053	-0.038	14.254	-0.015	-0.015	0.000	0.000	0.000	0.000
13	13	SER	0	-0.009	0.000	16.935	0.464	0.464	0.000	0.000	0.000	0.000
14	14	SER	0	-0.011	0.016	14.919	0.456	0.456	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.038	-0.017	17.120	0.194	0.194	0.000	0.000	0.000	0.000
16	16	ARG	1	0.893	0.959	10.064	25.884	25.884	0.000	0.000	0.000	0.000
17	17	PRO	0	0.018	-0.002	14.150	-0.167	-0.167	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.033	-0.017	10.413	-1.082	-1.082	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.089	-0.067	6.549	0.200	0.200	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.920	-0.937	8.303	-29.833	-29.833	0.000	0.000	0.000	0.000

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