FMO DATABASE

FMODB ID: PJMY9

Calculation Name: 1L2Y-A-NMR5-Model1

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	-54739.020462
FMO2-HF: Nuclear repulsion	47299.477619
FMO2-HF: Total energy	-7439.542843
FMO2-MP2: Total energy	-7461.840481

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.
28.337	31.855	1.484	-1.761	-3.241	-0.008

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 : 0.890 / q_NPA : 0.929

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	0.115	0.051	3.411	5.545	7.237	-0.006	-0.667	-1.019	-0.001
4	A	4	ILE	0	-0.012	0.000	2.467	2.960	4.423	1.491	-0.994	-1.960	-0.007
5	A	5	GLN	0	0.006	-0.010	4.081	10.766	11.129	-0.001	-0.100	-0.262	0.000
6	A	6	TRP	0	0.015	0.012	6.038	3.830	3.830	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.008	7.611	3.382	3.382	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.862	0.950	7.923	31.746	31.746	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.890	-0.944	9.953	-22.588	-22.588	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.012	0.038	12.386	1.915	1.915	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.003	12.281	1.022	1.022	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.022	-0.021	13.192	0.477	0.477	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.061	-0.019	16.422	0.795	0.795	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.004	-0.038	15.004	0.610	0.610	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.033	-0.003	17.048	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.920	0.961	12.686	20.962	20.962	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.050	0.036	14.990	-0.456	-0.456	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.014	-0.010	11.093	-1.221	-1.221	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.081	-0.036	7.206	0.778	0.778	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.913	-0.953	8.958	-32.074	-32.074	0.000	0.000	0.000	0.000

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