FMO DATABASE

FMODB ID: P4N2N

Calculation Name: 1L2Y-A-MD4-1500ps

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	-55539.247314
FMO2-HF: Nuclear repulsion	48100.215416
FMO2-HF: Total energy	-7439.031898
FMO2-MP2: Total energy	-7461.394835

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.
-0.49000000000001	2.792	8.835	-4.149	-7.97	0.031

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 : 0.905 / q_NPA : 0.935

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

Sort

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	0.083	0.066	2.298	4.197	6.319	5.204	-2.849	-4.478	0.017
4	4	ILE	0	0.060	0.018	2.151	-3.279	-2.353	3.623	-1.205	-3.344	0.014
5	5	GLN	0	-0.033	-0.028	4.090	0.416	0.650	0.008	-0.095	-0.148	0.000
6	6	TRP	0	-0.026	-0.015	5.792	1.790	1.790	0.000	0.000	0.000	0.000
7	7	LEU	0	0.020	0.002	5.894	2.033	2.033	0.000	0.000	0.000	0.000
8	8	LYS	1	0.882	0.957	8.124	27.331	27.331	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.797	-0.880	10.105	-21.138	-21.138	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.010	-0.007	11.873	1.298	1.298	0.000	0.000	0.000	0.000
11	11	GLY	0	0.027	0.018	10.298	0.572	0.572	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.023	-0.020	11.277	0.217	0.217	0.000	0.000	0.000	0.000
13	13	SER	0	-0.060	-0.014	14.361	0.476	0.476	0.000	0.000	0.000	0.000
14	14	SER	0	0.021	0.005	12.614	0.529	0.529	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.015	0.000	14.903	-0.052	-0.052	0.000	0.000	0.000	0.000
16	16	ARG	1	0.829	0.902	9.083	24.543	24.543	0.000	0.000	0.000	0.000
17	17	PRO	0	0.016	0.016	13.486	-0.178	-0.178	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.036	-0.017	8.663	-1.031	-1.031	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.092	-0.039	5.518	0.361	0.361	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.953	6.275	-38.575	-38.575	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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