FMO DATABASE

FMODB ID: P3N6L

Calculation Name: 1L2Y-A-MD4-2600ps

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	-55273.228107
FMO2-HF: Nuclear repulsion	47834.228629
FMO2-HF: Total energy	-7438.999478
FMO2-MP2: Total energy	-7461.385538

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.
11.958	16.483	6.448	-3.88	-7.093	0.02

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 : 0.870 / q_NPA : 0.920

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	0.116	0.073	2.410	3.577	6.180	3.423	-2.188	-3.838	0.008
4	4	ILE	0	-0.006	-0.013	2.151	-4.439	-2.841	3.015	-1.579	-3.033	0.012
5	5	GLN	0	-0.007	-0.020	4.079	2.163	2.487	0.010	-0.113	-0.222	0.000
6	6	TRP	0	0.100	0.067	6.377	2.064	2.064	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.017	-0.024	6.585	2.197	2.197	0.000	0.000	0.000	0.000
8	8	LYS	1	0.822	0.929	7.454	35.239	35.239	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.819	-0.892	10.582	-23.351	-23.351	0.000	0.000	0.000	0.000
10	10	GLY	0	0.018	0.008	11.925	1.418	1.418	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.022	-0.018	10.514	0.803	0.803	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.036	-0.025	11.507	0.347	0.347	0.000	0.000	0.000	0.000
13	13	SER	0	-0.018	-0.005	14.607	0.641	0.641	0.000	0.000	0.000	0.000
14	14	SER	0	-0.024	0.004	13.429	0.321	0.321	0.000	0.000	0.000	0.000
15	15	GLY	0	0.027	0.010	15.500	0.689	0.689	0.000	0.000	0.000	0.000
16	16	ARG	1	0.796	0.895	8.944	25.803	25.803	0.000	0.000	0.000	0.000
17	17	PRO	0	0.097	0.054	13.105	-0.051	-0.051	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.045	-0.027	8.154	-0.973	-0.973	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.064	-0.028	5.510	0.797	0.797	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.956	6.182	-35.287	-35.287	0.000	0.000	0.000	0.000

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