FMO DATABASE

FMODB ID: PLL19

Calculation Name: 1L2Y-A-MD4-2500ps

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	-55607.967908
FMO2-HF: Nuclear repulsion	48168.929329
FMO2-HF: Total energy	-7439.038579
FMO2-MP2: Total energy	-7461.384526

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.
5.771	7.301	13.151	-5.275	-9.406	0.023

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 : 0.873 / q_NPA : 0.926

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	0.095	0.055	2.716	4.650	7.372	2.490	-1.674	-3.538	0.005
4	4	ILE	0	0.007	-0.015	1.922	-5.548	-7.192	10.641	-3.449	-5.549	0.017
5	5	GLN	0	-0.008	-0.009	3.975	-2.171	-1.719	0.020	-0.152	-0.319	0.001
6	6	TRP	0	0.058	0.043	5.961	2.300	2.300	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.033	-0.025	5.536	2.214	2.214	0.000	0.000	0.000	0.000
8	8	LYS	1	0.865	0.922	7.111	33.529	33.529	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.811	-0.896	9.821	-22.743	-22.743	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	0.008	11.440	1.553	1.553	0.000	0.000	0.000	0.000
11	11	GLY	0	0.012	-0.003	10.607	1.119	1.119	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.010	-0.012	11.651	0.048	0.048	0.000	0.000	0.000	0.000
13	13	SER	0	-0.003	0.001	14.787	0.894	0.894	0.000	0.000	0.000	0.000
14	14	SER	0	-0.095	-0.042	12.433	0.438	0.438	0.000	0.000	0.000	0.000
15	15	GLY	0	0.048	0.029	14.504	0.244	0.244	0.000	0.000	0.000	0.000
16	16	ARG	1	0.854	0.934	9.014	25.305	25.305	0.000	0.000	0.000	0.000
17	17	PRO	0	0.059	0.024	13.359	-0.140	-0.140	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.060	-0.012	8.494	-1.036	-1.036	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.101	-0.054	5.431	0.436	0.436	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.897	-0.949	5.930	-35.321	-35.321	0.000	0.000	0.000	0.000

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