FMO DATABASE

FMODB ID: XR918

Calculation Name: 1L2Y-A-MD4-52200ps

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	-55551.118581
FMO2-HF: Nuclear repulsion	48112.08863
FMO2-HF: Total energy	-7439.029951
FMO2-MP2: Total energy	-7461.375829

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.
15.57	18.279	11.906	-4.443	-10.172	0.026

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 : 0.902 / q_NPA : 0.932

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	0.087	0.061	2.176	2.108	3.289	5.406	-2.416	-4.171	0.012
4	4	ILE	0	0.031	0.005	2.151	-6.731	-5.756	6.493	-1.773	-5.695	0.013
5	5	GLN	0	-0.034	-0.019	4.107	-0.731	-0.178	0.007	-0.254	-0.306	0.001
6	6	TRP	0	-0.021	-0.017	5.841	3.849	3.849	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.004	-0.025	6.372	2.244	2.244	0.000	0.000	0.000	0.000
8	8	LYS	1	0.908	0.942	6.464	40.028	40.028	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.790	-0.850	9.527	-25.932	-25.932	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.026	-0.010	11.508	1.952	1.952	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	-0.007	10.172	0.935	0.935	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.030	-0.008	11.206	0.319	0.319	0.000	0.000	0.000	0.000
13	13	SER	0	-0.008	-0.010	14.178	0.920	0.920	0.000	0.000	0.000	0.000
14	14	SER	0	-0.022	0.022	12.314	0.484	0.484	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	-0.001	14.848	0.512	0.512	0.000	0.000	0.000	0.000
16	16	ARG	1	0.778	0.877	9.518	26.435	26.435	0.000	0.000	0.000	0.000
17	17	PRO	0	0.077	0.046	13.362	-0.411	-0.411	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.008	-0.010	9.161	-1.084	-1.084	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.039	5.866	0.184	0.184	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.915	-0.952	7.287	-29.511	-29.511	0.000	0.000	0.000	0.000

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