FMO DATABASE

FMODB ID: P43VN

Calculation Name: 1L2Y-A-MD4-35800ps

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	-55895.37762
FMO2-HF: Nuclear repulsion	48456.367255
FMO2-HF: Total energy	-7439.010364
FMO2-MP2: Total energy	-7461.379815

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.
26.652	34.02	2.808	-3.696	-6.478	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 : 0.880 / q_NPA : 0.923

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	0.159	0.096	3.035	1.627	4.501	0.243	-1.165	-1.953	0.004
4	4	ILE	0	-0.018	-0.005	2.140	-6.883	-3.715	2.560	-1.980	-3.747	0.010
5	5	GLN	0	-0.038	-0.033	3.450	2.376	3.503	0.006	-0.537	-0.595	-0.001
6	6	TRP	0	0.040	-0.001	4.910	5.321	5.520	-0.001	-0.014	-0.183	0.000
7	7	LEU	0	0.023	0.003	7.357	2.925	2.925	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.965	7.038	36.890	36.890	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.778	-0.874	9.040	-26.803	-26.803	0.000	0.000	0.000	0.000
10	10	GLY	0	0.029	0.007	11.164	2.110	2.110	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.019	-0.005	11.043	1.190	1.190	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.066	-0.040	11.974	0.250	0.250	0.000	0.000	0.000	0.000
13	13	SER	0	0.009	0.018	15.025	1.011	1.011	0.000	0.000	0.000	0.000
14	14	SER	0	-0.061	-0.021	13.288	0.374	0.374	0.000	0.000	0.000	0.000
15	15	GLY	0	0.019	0.005	15.376	0.725	0.725	0.000	0.000	0.000	0.000
16	16	ARG	1	0.780	0.879	8.035	30.518	30.518	0.000	0.000	0.000	0.000
17	17	PRO	0	0.054	0.022	14.249	-0.216	-0.216	0.000	0.000	0.000	0.000
18	18	PRO	0	0.002	0.003	10.394	-1.431	-1.431	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.111	-0.068	6.162	0.263	0.263	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.918	-0.935	8.189	-23.595	-23.595	0.000	0.000	0.000	0.000

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