FMO DATABASE

FMODB ID: XMNNZ

Calculation Name: 1L2Y-A-MD4-99200ps

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	-54777.967937
FMO2-HF: Nuclear repulsion	47338.990141
FMO2-HF: Total energy	-7438.977796
FMO2-MP2: Total energy	-7461.368512

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.
45.67	49.48	1.246	-1.664	-3.395	-0.008

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 : 0.872 / q_NPA : 0.913

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	0.097	0.064	3.792	6.658	8.575	-0.010	-0.788	-1.120	-0.001
4	4	ILE	0	0.043	-0.011	2.354	0.831	1.898	1.246	-0.638	-1.676	-0.006
5	5	GLN	0	0.000	-0.005	3.459	6.030	6.856	0.010	-0.238	-0.599	-0.001
6	6	TRP	0	0.066	0.050	5.506	3.570	3.570	0.000	0.000	0.000	0.000
7	7	LEU	0	0.003	-0.014	7.059	3.113	3.113	0.000	0.000	0.000	0.000
8	8	LYS	1	0.816	0.910	5.323	44.012	44.012	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.817	-0.914	9.231	-23.602	-23.602	0.000	0.000	0.000	0.000
10	10	GLY	0	0.050	0.055	11.294	2.122	2.122	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.048	-0.004	12.002	1.424	1.424	0.000	0.000	0.000	0.000
12	12	PRO	0	0.040	0.006	13.161	-0.143	-0.143	0.000	0.000	0.000	0.000
13	13	SER	0	-0.067	-0.036	16.227	0.741	0.741	0.000	0.000	0.000	0.000
14	14	SER	0	-0.008	-0.014	13.793	0.479	0.479	0.000	0.000	0.000	0.000
15	15	GLY	0	0.020	0.023	15.938	0.407	0.407	0.000	0.000	0.000	0.000
16	16	ARG	1	0.745	0.857	10.727	25.506	25.506	0.000	0.000	0.000	0.000
17	17	PRO	0	0.061	0.052	14.796	0.019	0.019	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.037	-0.027	11.207	-1.403	-1.403	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.078	-0.043	7.199	0.758	0.758	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.889	-0.929	10.224	-24.852	-24.852	0.000	0.000	0.000	0.000

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