FMO DATABASE

FMODB ID: X63MZ

Calculation Name: 1L2Y-A-MD4-2000ps

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	-55467.28852
FMO2-HF: Nuclear repulsion	48028.266256
FMO2-HF: Total energy	-7439.022263
FMO2-MP2: Total energy	-7461.386892

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.
17.611	23.769	3.433	-3.309	-6.281	0.013

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 : 0.865 / q_NPA : 0.908

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	0.110	0.052	2.912	2.651	6.126	0.493	-1.601	-2.367	0.002
4	4	ILE	0	-0.014	-0.023	2.338	-4.448	-2.083	2.932	-1.628	-3.669	0.011
5	5	GLN	0	0.050	0.018	4.157	4.513	4.831	0.008	-0.080	-0.245	0.000
6	6	TRP	0	0.004	0.017	6.144	1.920	1.920	0.000	0.000	0.000	0.000
7	7	LEU	0	0.010	-0.012	6.672	1.950	1.950	0.000	0.000	0.000	0.000
8	8	LYS	1	0.836	0.926	6.841	35.225	35.225	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.863	-0.929	10.438	-22.166	-22.166	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	0.022	12.002	1.376	1.376	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.001	0.008	10.840	1.033	1.033	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.020	11.876	-0.345	-0.345	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	-0.005	14.520	0.890	0.890	0.000	0.000	0.000	0.000
14	14	SER	0	-0.037	-0.016	12.573	0.579	0.579	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	0.007	14.835	-0.056	-0.056	0.000	0.000	0.000	0.000
16	16	ARG	1	0.901	0.960	9.389	24.739	24.739	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.004	-0.008	13.386	-0.528	-0.528	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.026	-0.006	7.989	-0.788	-0.788	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.075	-0.063	6.248	0.493	0.493	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.899	-0.922	8.070	-29.427	-29.427	0.000	0.000	0.000	0.000

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