FMO DATABASE

FMODB ID: P491N

Calculation Name: 1L2Y-A-MD4-80100ps

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	-55354.658884
FMO2-HF: Nuclear repulsion	47915.673429
FMO2-HF: Total energy	-7438.985456
FMO2-MP2: Total energy	-7461.335793

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.
11.456	16.89	6.793	-4.174	-8.053	0.027

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 : 0.889 / q_NPA : 0.917

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	0.141	0.088	2.359	0.593	4.167	2.515	-2.258	-3.831	0.009
4	4	ILE	0	-0.018	-0.036	2.143	-5.414	-4.188	4.273	-1.621	-3.878	0.017
5	5	GLN	0	-0.023	-0.017	4.023	-1.267	-0.633	0.005	-0.295	-0.344	0.001
6	6	TRP	0	0.014	0.035	5.849	3.202	3.202	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.031	-0.023	6.533	2.216	2.216	0.000	0.000	0.000	0.000
8	8	LYS	1	0.933	0.959	7.827	33.616	33.616	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.831	-0.861	9.798	-25.442	-25.442	0.000	0.000	0.000	0.000
10	10	GLY	0	0.034	-0.003	12.100	1.464	1.464	0.000	0.000	0.000	0.000
11	11	GLY	0	0.043	0.029	10.716	1.209	1.209	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	-0.014	11.796	-0.060	-0.060	0.000	0.000	0.000	0.000
13	13	SER	0	-0.094	-0.051	14.851	0.927	0.927	0.000	0.000	0.000	0.000
14	14	SER	0	0.027	0.026	12.270	0.215	0.215	0.000	0.000	0.000	0.000
15	15	GLY	0	0.002	-0.004	14.402	-0.130	-0.130	0.000	0.000	0.000	0.000
16	16	ARG	1	0.767	0.860	8.731	27.698	27.698	0.000	0.000	0.000	0.000
17	17	PRO	0	0.066	0.035	13.680	-0.015	-0.015	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.045	-0.017	9.808	-1.371	-1.371	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.046	-0.037	5.942	0.366	0.366	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.931	-0.946	8.919	-26.351	-26.351	0.000	0.000	0.000	0.000

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