FMO DATABASE

FMODB ID: X149Z

Calculation Name: 1L2Y-A-MD4-27400ps

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	-55123.863887
FMO2-HF: Nuclear repulsion	47684.908293
FMO2-HF: Total energy	-7438.955594
FMO2-MP2: Total energy	-7461.31961

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.
32.735	33.236	15.394	-5.393	-10.502	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 : 0.863 / q_NPA : 0.916

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	0.094	0.054	2.400	3.096	5.140	4.571	-2.248	-4.367	0.006
4	4	ILE	0	0.041	0.012	2.026	-5.903	-8.076	10.796	-2.859	-5.763	0.022
5	5	GLN	0	0.000	0.007	3.917	4.763	5.393	0.027	-0.286	-0.372	0.001
6	6	TRP	0	0.045	0.022	5.591	3.936	3.936	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.009	-0.003	5.685	2.293	2.293	0.000	0.000	0.000	0.000
8	8	LYS	1	0.853	0.901	6.126	40.554	40.554	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.847	-0.888	9.398	-21.759	-21.759	0.000	0.000	0.000	0.000
10	10	GLY	0	0.027	0.014	11.174	1.790	1.790	0.000	0.000	0.000	0.000
11	11	GLY	0	0.046	0.022	10.586	1.092	1.092	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.079	-0.052	11.485	0.307	0.307	0.000	0.000	0.000	0.000
13	13	SER	0	0.003	0.013	14.932	0.458	0.458	0.000	0.000	0.000	0.000
14	14	SER	0	-0.068	-0.031	12.967	0.760	0.760	0.000	0.000	0.000	0.000
15	15	GLY	0	0.062	0.031	15.026	0.653	0.653	0.000	0.000	0.000	0.000
16	16	ARG	1	0.799	0.888	9.295	27.764	27.764	0.000	0.000	0.000	0.000
17	17	PRO	0	0.021	0.028	13.430	-0.304	-0.304	0.000	0.000	0.000	0.000
18	18	PRO	0	0.035	0.015	9.267	-1.308	-1.308	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.131	-0.065	6.073	0.321	0.321	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.905	-0.948	8.471	-25.778	-25.778	0.000	0.000	0.000	0.000

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