FMO DATABASE

FMODB ID: P2JNR

Calculation Name: 1L2Y-A-MD4-58500ps

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	-55277.155786
FMO2-HF: Nuclear repulsion	47838.168436
FMO2-HF: Total energy	-7438.98735
FMO2-MP2: Total energy	-7461.379918

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.
-16.191	-8.337	9.332	-6.917	-10.27	-0.019

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 : 0.844 / q_NPA : 0.917

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	0.091	0.029	2.351	1.036	3.851	2.199	-1.718	-3.296	0.014
4	4	ILE	0	0.035	0.015	2.165	-5.295	-2.532	3.013	-1.829	-3.947	0.013
5	5	GLN	0	0.018	-0.013	2.028	-30.725	-28.449	4.120	-3.370	-3.027	-0.046
6	6	TRP	0	-0.037	-0.006	5.839	4.504	4.504	0.000	0.000	0.000	0.000
7	7	LEU	0	0.052	0.027	7.027	1.977	1.977	0.000	0.000	0.000	0.000
8	8	LYS	1	0.902	0.963	7.813	30.654	30.654	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.832	-0.912	9.502	-28.142	-28.142	0.000	0.000	0.000	0.000
10	10	GLY	0	0.001	-0.005	11.822	1.686	1.686	0.000	0.000	0.000	0.000
11	11	GLY	0	0.036	0.005	10.737	1.176	1.176	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.059	-0.028	11.637	0.320	0.320	0.000	0.000	0.000	0.000
13	13	SER	0	-0.010	0.004	14.794	0.905	0.905	0.000	0.000	0.000	0.000
14	14	SER	0	-0.041	-0.004	12.775	0.112	0.112	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.031	-0.045	14.876	0.739	0.739	0.000	0.000	0.000	0.000
16	16	ARG	1	0.847	0.944	8.248	30.332	30.332	0.000	0.000	0.000	0.000
17	17	PRO	0	0.058	0.038	13.467	-0.362	-0.362	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	-0.007	9.328	-1.518	-1.518	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.139	-0.104	5.631	0.297	0.297	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.873	-0.897	8.552	-23.887	-23.887	0.000	0.000	0.000	0.000

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