FMO DATABASE

FMODB ID: XVR21

Calculation Name: 1L2Y-A-MD4-13300ps

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	-55280.23556
FMO2-HF: Nuclear repulsion	47841.311803
FMO2-HF: Total energy	-7438.923757
FMO2-MP2: Total energy	-7461.255194

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.
31.872	37.586	0.434	-2.467	-3.68	-0.015

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 : 0.915

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	0.099	0.068	3.850	3.432	7.798	-0.024	-2.048	-2.294	-0.013
4	4	ILE	0	0.056	0.031	2.533	3.556	4.512	0.459	-0.360	-1.054	-0.002
5	5	GLN	0	-0.004	-0.013	3.618	11.608	12.000	-0.001	-0.059	-0.332	0.000
6	6	TRP	0	0.027	0.023	7.385	2.754	2.754	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.021	-0.019	7.614	2.604	2.604	0.000	0.000	0.000	0.000
8	8	LYS	1	0.824	0.921	7.327	39.115	39.115	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.831	-0.917	11.114	-23.992	-23.992	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.009	-0.007	12.880	1.825	1.825	0.000	0.000	0.000	0.000
11	11	GLY	0	0.026	0.018	11.775	0.895	0.895	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.085	-0.060	12.649	0.724	0.724	0.000	0.000	0.000	0.000
13	13	SER	0	0.005	0.033	15.455	0.995	0.995	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.016	14.820	0.528	0.528	0.000	0.000	0.000	0.000
15	15	GLY	0	0.029	0.009	17.044	-0.163	-0.163	0.000	0.000	0.000	0.000
16	16	ARG	1	0.865	0.926	10.066	27.356	27.356	0.000	0.000	0.000	0.000
17	17	PRO	0	0.081	0.054	14.606	-0.641	-0.641	0.000	0.000	0.000	0.000
18	18	PRO	0	0.012	0.009	10.401	-1.353	-1.353	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.105	-0.060	6.696	-0.169	-0.169	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.929	-0.950	6.906	-37.202	-37.202	0.000	0.000	0.000	0.000

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