FMO DATABASE

FMODB ID: PG671

Calculation Name: 1L2Y-A-MD4-69400ps

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	-55446.806091
FMO2-HF: Nuclear repulsion	48007.818541
FMO2-HF: Total energy	-7438.98755
FMO2-MP2: Total energy	-7461.357014

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.
9.254	12.161	8.18	-3.47	-7.617	0.029

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 : 0.897 / q_NPA : 0.928

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	0.105	0.051	2.023	0.359	0.290	6.124	-2.373	-3.682	0.017
4	4	ILE	0	-0.002	-0.026	2.542	-4.457	-1.809	2.056	-0.969	-3.735	0.012
5	5	GLN	0	-0.013	-0.009	3.984	-4.844	-4.516	0.000	-0.128	-0.200	0.000
6	6	TRP	0	0.063	0.048	6.074	3.077	3.077	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.026	-0.017	6.235	2.201	2.201	0.000	0.000	0.000	0.000
8	8	LYS	1	0.911	0.966	7.142	35.800	35.800	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.839	-0.922	9.945	-24.598	-24.598	0.000	0.000	0.000	0.000
10	10	GLY	0	0.093	0.059	11.737	1.855	1.855	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.035	-0.012	10.687	1.175	1.175	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.041	-0.042	11.658	0.378	0.378	0.000	0.000	0.000	0.000
13	13	SER	0	-0.077	-0.038	14.833	0.978	0.978	0.000	0.000	0.000	0.000
14	14	SER	0	-0.006	0.010	12.971	0.376	0.376	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.020	15.046	0.212	0.212	0.000	0.000	0.000	0.000
16	16	ARG	1	0.775	0.884	9.592	24.925	24.925	0.000	0.000	0.000	0.000
17	17	PRO	0	0.045	0.031	13.569	-0.546	-0.546	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.040	-0.021	8.585	-0.874	-0.874	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.057	-0.032	5.614	0.684	0.684	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.921	-0.950	8.177	-27.447	-27.447	0.000	0.000	0.000	0.000

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