FMO DATABASE

FMODB ID: X635Z

Calculation Name: 1L2Y-A-NMR6-Model15

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	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
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	-54321.416282
FMO2-HF: Nuclear repulsion	46881.993341
FMO2-HF: Total energy	-7439.42294
FMO2-MP2: Total energy	-7461.714513

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.
3.514	7.215	-0.014	-1.503	-2.184	-0.004

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 : 0.893 / q_NPA : 0.931

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	0.080	0.048	3.552	9.312	12.165	-0.016	-1.368	-1.469	-0.004
4	A	4	ILE	0	0.036	0.014	4.003	5.435	5.903	0.004	-0.069	-0.403	0.000
5	A	5	GLN	0	-0.024	-0.023	6.569	6.424	6.424	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.024	0.008	7.821	1.841	1.841	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	-0.009	9.362	2.647	2.647	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.881	0.950	9.004	29.650	29.650	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.915	-0.948	12.994	-21.316	-21.316	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.050	0.046	14.628	1.354	1.354	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.024	12.536	0.917	0.917	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.041	-0.014	13.584	0.099	0.099	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.099	-0.061	15.900	0.836	0.836	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.037	-0.003	14.440	0.636	0.636	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.023	0.000	16.630	0.081	0.081	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.937	0.961	10.872	24.015	24.015	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.029	0.027	11.847	-0.237	-0.237	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.012	0.007	8.448	-1.324	-1.324	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.081	-0.038	3.991	-0.588	-0.461	-0.001	-0.019	-0.107	0.000
20	A	20	SER	-1	-0.937	-0.964	4.264	-56.268	-56.015	-0.001	-0.047	-0.205	0.000

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