FMO DATABASE

FMODB ID: XN1KQ

Calculation Name: 1L2Y-A-MD4-35100ps

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	-54909.889635
FMO2-HF: Nuclear repulsion	47470.935945
FMO2-HF: Total energy	-7438.953691
FMO2-MP2: Total energy	-7461.302258

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.
10.801	13.189	11.561	-5.164	-8.784	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 : 0.889 / 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

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	0.113	0.055	2.285	0.333	1.814	2.723	-1.446	-2.758	0.010
4	4	ILE	0	-0.045	-0.031	1.982	-11.539	-11.743	8.808	-3.300	-5.303	0.024
5	5	GLN	0	0.014	-0.024	3.164	4.509	5.620	0.030	-0.418	-0.723	-0.001
6	6	TRP	0	0.026	0.041	5.612	3.108	3.108	0.000	0.000	0.000	0.000
7	7	LEU	0	0.017	-0.018	6.763	2.430	2.430	0.000	0.000	0.000	0.000
8	8	LYS	1	0.894	0.958	7.535	29.603	29.603	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.839	-0.914	9.363	-26.972	-26.972	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	-0.019	11.525	1.792	1.792	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.021	-0.005	10.924	1.341	1.341	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.033	-0.016	11.900	0.215	0.215	0.000	0.000	0.000	0.000
13	13	SER	0	-0.005	0.007	14.756	0.760	0.760	0.000	0.000	0.000	0.000
14	14	SER	0	-0.058	-0.008	12.928	0.346	0.346	0.000	0.000	0.000	0.000
15	15	GLY	0	0.043	0.003	15.367	0.528	0.528	0.000	0.000	0.000	0.000
16	16	ARG	1	0.820	0.915	8.240	29.500	29.500	0.000	0.000	0.000	0.000
17	17	PRO	0	0.062	0.052	13.402	-0.423	-0.423	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.020	-0.035	9.922	-1.149	-1.149	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.109	-0.039	5.584	0.078	0.078	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.889	-0.933	8.815	-23.659	-23.659	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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