FMO DATABASE

FMODB ID: X142Z

Calculation Name: 1L2Y-A-MD4-11100ps

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	-55665.946754
FMO2-HF: Nuclear repulsion	48226.904921
FMO2-HF: Total energy	-7439.041833
FMO2-MP2: Total energy	-7461.392762

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.
5.333	4.133	16.03	-6.172	-8.658	0.029

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 : 0.888 / q_NPA : 0.938

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	0.060	0.036	2.263	5.187	6.673	4.250	-1.922	-3.814	0.012
4	4	ILE	0	0.032	0.000	1.824	-6.114	-9.695	11.767	-3.877	-4.309	0.017
5	5	GLN	0	-0.050	-0.041	3.716	-0.124	0.771	0.013	-0.373	-0.535	0.000
6	6	TRP	0	0.036	0.027	5.568	2.568	2.568	0.000	0.000	0.000	0.000
7	7	LEU	0	0.004	-0.003	6.415	2.701	2.701	0.000	0.000	0.000	0.000
8	8	LYS	1	0.885	0.944	8.220	30.926	30.926	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.847	-0.920	10.197	-23.602	-23.602	0.000	0.000	0.000	0.000
10	10	GLY	0	0.015	0.013	12.054	1.464	1.464	0.000	0.000	0.000	0.000
11	11	GLY	0	0.017	0.013	10.398	0.652	0.652	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.045	11.275	0.375	0.375	0.000	0.000	0.000	0.000
13	13	SER	0	0.003	0.014	14.285	0.366	0.366	0.000	0.000	0.000	0.000
14	14	SER	0	-0.012	0.017	13.088	0.401	0.401	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	-0.008	15.256	0.513	0.513	0.000	0.000	0.000	0.000
16	16	ARG	1	0.812	0.904	8.763	27.647	27.647	0.000	0.000	0.000	0.000
17	17	PRO	0	0.062	0.050	13.027	-0.189	-0.189	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.031	-0.015	9.000	-1.492	-1.492	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.107	-0.049	6.082	0.335	0.335	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.898	-0.949	7.002	-36.281	-36.281	0.000	0.000	0.000	0.000

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