FMO DATABASE

FMODB ID: P7G1K

Calculation Name: 1L2Y-A-MD4-40500ps

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	-55208.601506
FMO2-HF: Nuclear repulsion	47769.563787
FMO2-HF: Total energy	-7439.037719
FMO2-MP2: Total energy	-7461.384106

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.
12.805	18.232	6.674	-4.331	-7.77	0.022

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 : 0.875 / q_NPA : 0.902

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	0.166	0.099	2.578	-0.229	3.339	1.546	-1.993	-3.121	0.009
4	4	ILE	0	0.012	-0.004	2.104	-7.198	-5.748	5.124	-2.197	-4.378	0.013
5	5	GLN	0	-0.111	-0.041	4.085	-1.088	-0.679	0.004	-0.141	-0.271	0.000
6	6	TRP	0	0.005	-0.020	5.941	3.440	3.440	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.053	-0.023	6.233	2.438	2.438	0.000	0.000	0.000	0.000
8	8	LYS	1	0.965	0.985	7.378	38.244	38.244	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.813	-0.888	9.530	-27.055	-27.055	0.000	0.000	0.000	0.000
10	10	GLY	0	0.019	0.003	11.838	1.381	1.381	0.000	0.000	0.000	0.000
11	11	GLY	0	0.040	0.041	10.866	0.974	0.974	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.019	-0.037	11.929	0.593	0.593	0.000	0.000	0.000	0.000
13	13	SER	0	-0.008	0.015	14.324	0.882	0.882	0.000	0.000	0.000	0.000
14	14	SER	0	-0.040	-0.020	13.011	0.956	0.956	0.000	0.000	0.000	0.000
15	15	GLY	0	0.039	0.026	15.482	0.655	0.655	0.000	0.000	0.000	0.000
16	16	ARG	1	0.795	0.889	8.278	28.465	28.465	0.000	0.000	0.000	0.000
17	17	PRO	0	0.025	0.009	13.290	-0.439	-0.439	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.028	-0.015	8.809	-1.454	-1.454	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.063	6.141	0.367	0.367	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.886	-0.923	7.946	-28.127	-28.127	0.000	0.000	0.000	0.000

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