FMO DATABASE

FMODB ID: PK963

Calculation Name: 1L2Y-A-MD4-86200ps

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	-54994.346952
FMO2-HF: Nuclear repulsion	47555.356287
FMO2-HF: Total energy	-7438.990665
FMO2-MP2: Total energy	-7461.356059

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.
46.87	51.635	0.301	-1.691	-3.373	-0.01

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 : 0.872 / q_NPA : 0.910

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	0.105	0.052	3.463	4.931	7.339	-0.009	-1.023	-1.376	-0.005
4	4	ILE	0	0.010	0.015	2.795	2.345	3.678	0.223	-0.355	-1.200	-0.003
5	5	GLN	0	0.011	-0.032	2.993	14.596	15.620	0.087	-0.313	-0.797	-0.002
6	6	TRP	0	0.040	0.057	6.314	2.558	2.558	0.000	0.000	0.000	0.000
7	7	LEU	0	0.001	-0.022	7.385	3.725	3.725	0.000	0.000	0.000	0.000
8	8	LYS	1	0.866	0.940	6.669	38.987	38.987	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.777	-0.868	10.339	-27.350	-27.350	0.000	0.000	0.000	0.000
10	10	GLY	0	0.011	0.003	12.339	2.004	2.004	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.021	0.000	11.670	1.110	1.110	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.008	-0.024	12.667	-0.026	-0.026	0.000	0.000	0.000	0.000
13	13	SER	0	-0.043	-0.023	15.650	1.117	1.117	0.000	0.000	0.000	0.000
14	14	SER	0	-0.067	0.000	13.614	0.628	0.628	0.000	0.000	0.000	0.000
15	15	GLY	0	0.067	0.044	15.821	0.568	0.568	0.000	0.000	0.000	0.000
16	16	ARG	1	0.784	0.872	8.996	29.022	29.022	0.000	0.000	0.000	0.000
17	17	PRO	0	0.036	0.023	14.792	-0.251	-0.251	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.022	-0.022	11.121	-1.617	-1.617	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.071	-0.045	6.479	0.092	0.092	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.933	-0.939	9.019	-25.569	-25.569	0.000	0.000	0.000	0.000

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