FMO DATABASE

FMODB ID: P2NJR

Calculation Name: 1L2Y-A-MD4-97000ps

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	-55356.960772
FMO2-HF: Nuclear repulsion	47917.963764
FMO2-HF: Total energy	-7438.997008
FMO2-MP2: Total energy	-7461.313485

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.
30.995	33.599	3.413	-1.999	-4.017	-0.009

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 : 0.907 / q_NPA : 0.940

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	0.114	0.071	3.848	3.157	5.311	-0.018	-0.865	-1.271	-0.003
4	4	ILE	0	0.021	-0.001	2.121	2.900	2.963	3.431	-1.060	-2.434	-0.006
5	5	GLN	0	-0.009	-0.017	3.931	6.558	6.945	0.000	-0.074	-0.312	0.000
6	6	TRP	0	0.003	0.022	6.282	4.491	4.491	0.000	0.000	0.000	0.000
7	7	LEU	0	0.033	0.015	7.088	2.838	2.838	0.000	0.000	0.000	0.000
8	8	LYS	1	0.871	0.942	6.295	37.641	37.641	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.835	-0.902	9.763	-24.104	-24.104	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	-0.007	12.161	1.495	1.495	0.000	0.000	0.000	0.000
11	11	GLY	0	0.039	0.005	11.381	0.953	0.953	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.021	-0.022	12.326	0.340	0.340	0.000	0.000	0.000	0.000
13	13	SER	0	-0.008	-0.006	15.427	0.774	0.774	0.000	0.000	0.000	0.000
14	14	SER	0	-0.034	-0.009	13.610	0.972	0.972	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.029	15.849	0.401	0.401	0.000	0.000	0.000	0.000
16	16	ARG	1	0.835	0.911	10.533	26.001	26.001	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.006	-0.003	14.807	-0.291	-0.291	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.042	-0.031	11.319	-1.274	-1.274	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.050	-0.035	7.241	0.148	0.148	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.902	-0.930	8.642	-32.005	-32.005	0.000	0.000	0.000	0.000

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