FMO DATABASE

FMODB ID: P22YR

Calculation Name: 1L2Y-A-MD4-42400ps

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	-55416.59245
FMO2-HF: Nuclear repulsion	47977.639259
FMO2-HF: Total energy	-7438.953191
FMO2-MP2: Total energy	-7461.311486

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.
23.411	29.961	5.334	-4.481	-7.402	0.018

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 : 0.914 / 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.	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	0.111	0.081	2.254	-1.420	1.985	1.896	-2.256	-3.045	0.008
4	4	ILE	0	-0.008	-0.012	2.109	-6.482	-3.799	3.438	-2.041	-4.079	0.010
5	5	GLN	0	-0.034	-0.012	3.942	-5.085	-4.623	0.000	-0.184	-0.278	0.000
6	6	TRP	0	0.075	0.031	5.685	3.743	3.743	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.019	-0.015	6.833	2.183	2.183	0.000	0.000	0.000	0.000
8	8	LYS	1	0.888	0.920	5.817	46.112	46.112	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.866	-0.900	9.242	-27.219	-27.219	0.000	0.000	0.000	0.000
10	10	GLY	0	0.035	0.030	11.497	1.905	1.905	0.000	0.000	0.000	0.000
11	11	GLY	0	0.042	0.001	11.333	1.252	1.252	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.090	-0.046	12.233	0.107	0.107	0.000	0.000	0.000	0.000
13	13	SER	0	0.007	0.011	15.396	0.909	0.909	0.000	0.000	0.000	0.000
14	14	SER	0	-0.049	-0.002	13.225	0.212	0.212	0.000	0.000	0.000	0.000
15	15	GLY	0	0.058	0.016	15.368	0.910	0.910	0.000	0.000	0.000	0.000
16	16	ARG	1	0.774	0.901	8.351	29.548	29.548	0.000	0.000	0.000	0.000
17	17	PRO	0	0.060	0.044	13.467	0.036	0.036	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.065	-0.047	9.521	-1.834	-1.834	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.051	5.663	0.295	0.295	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.889	-0.928	8.866	-21.761	-21.761	0.000	0.000	0.000	0.000

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