FMO DATABASE

FMODB ID: P82GY

Calculation Name: 1L2Y-A-MD4-23200ps

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	-54678.070057
FMO2-HF: Nuclear repulsion	47239.085329
FMO2-HF: Total energy	-7438.984728
FMO2-MP2: Total energy	-7461.298589

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.
-3.161	-1.263	11.057	-4.232	-8.723	0.033

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 : 0.913 / q_NPA : 0.937

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	0.054	0.046	2.033	3.532	3.097	7.466	-2.717	-4.314	0.016
4	4	ILE	0	-0.004	-0.008	2.154	-7.089	-5.539	3.588	-1.204	-3.933	0.018
5	5	GLN	0	-0.023	-0.031	4.053	-0.934	-0.458	0.004	-0.211	-0.269	0.000
6	6	TRP	0	-0.014	-0.011	5.550	4.113	4.113	0.000	0.000	0.000	0.000
7	7	LEU	0	0.012	-0.016	6.907	2.541	2.541	0.000	0.000	0.000	0.000
8	8	LYS	1	0.907	0.978	7.599	34.098	34.098	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.889	-0.947	9.471	-26.502	-26.502	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.007	-0.001	11.763	1.891	1.891	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.043	-0.008	10.745	0.908	0.908	0.000	0.000	0.000	0.000
12	12	PRO	0	0.008	-0.026	11.558	0.560	0.560	0.000	0.000	0.000	0.000
13	13	SER	0	-0.004	0.036	13.914	0.554	0.554	0.000	0.000	0.000	0.000
14	14	SER	0	-0.036	-0.020	13.460	0.509	0.509	0.000	0.000	0.000	0.000
15	15	GLY	0	0.050	0.030	15.618	0.713	0.713	0.000	0.000	0.000	0.000
16	16	ARG	1	0.869	0.922	10.589	24.542	24.542	0.000	0.000	0.000	0.000
17	17	PRO	0	0.069	0.051	12.682	-0.572	-0.572	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	-0.004	8.587	-1.176	-1.176	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.055	-0.043	5.068	0.277	0.277	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.920	-0.943	4.087	-41.126	-40.819	-0.001	-0.100	-0.207	-0.001

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