FMO DATABASE

FMODB ID: P8J7Y

Calculation Name: 1L2Y-A-NMR5-Model21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: NMR

Registration Date: 2018-02-27

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. 1.20180117

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	-54484.432343
FMO2-HF: Nuclear repulsion	47044.960085
FMO2-HF: Total energy	-7439.472258
FMO2-MP2: Total energy	-7461.759072

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(A:1:ASN)

Summations of interaction energy for fragment #1(A: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.
31.226	34.563	0.245	-1.38	-2.202	-0.005

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.926

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.	ChainChain species.	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	A	3	TYR	0	0.085	0.041	3.129	6.304	8.616	0.001	-1.001	-1.312	-0.003
4	A	4	ILE	0	-0.018	-0.001	2.762	7.049	8.074	0.244	-0.379	-0.890	-0.002
5	A	5	GLN	0	-0.013	-0.008	5.127	9.152	9.152	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.026	0.007	7.165	3.004	3.004	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.009	7.662	3.254	3.254	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.886	0.948	9.038	31.593	31.593	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.774	-0.861	10.962	-20.151	-20.151	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.005	0.040	13.257	1.873	1.873	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.002	0.001	12.309	0.901	0.901	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.017	-0.024	13.244	0.556	0.556	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.029	-0.004	16.326	0.664	0.664	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.011	-0.041	15.722	1.052	1.052	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	0.000	17.819	0.461	0.461	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.826	0.889	13.353	20.631	20.631	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.040	0.027	14.284	-0.595	-0.595	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.004	0.005	9.429	-1.035	-1.035	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.087	-0.049	6.105	0.914	0.914	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.934	-0.954	7.285	-34.401	-34.401	0.000	0.000	0.000	0.000

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