FMO DATABASE

FMODB ID: XN35Q

Calculation Name: 1L2Y-A-MD4-4800ps

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	-55135.413286
FMO2-HF: Nuclear repulsion	47696.381933
FMO2-HF: Total energy	-7439.031353
FMO2-MP2: Total energy	-7461.354882

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.
21.028	26.645	3.367	-3.125	-5.86	0.018

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 : 0.863 / q_NPA : 0.919

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	0.052	0.052	2.916	3.601	6.571	0.519	-1.359	-2.131	0.003
4	4	ILE	0	0.022	-0.006	2.198	-2.203	0.040	2.841	-1.654	-3.430	0.015
5	5	GLN	0	-0.013	-0.010	4.077	2.325	2.729	0.007	-0.112	-0.299	0.000
6	6	TRP	0	0.060	0.011	6.253	2.324	2.324	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.035	-0.011	6.624	2.326	2.326	0.000	0.000	0.000	0.000
8	8	LYS	1	0.869	0.901	7.772	30.994	30.994	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.784	-0.864	10.016	-23.291	-23.291	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.006	0.000	11.188	1.865	1.865	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.001	0.000	10.681	0.932	0.932	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.074	-0.032	11.527	0.551	0.551	0.000	0.000	0.000	0.000
13	13	SER	0	-0.004	0.002	14.599	1.138	1.138	0.000	0.000	0.000	0.000
14	14	SER	0	-0.051	-0.009	13.226	0.382	0.382	0.000	0.000	0.000	0.000
15	15	GLY	0	0.054	0.012	15.387	0.334	0.334	0.000	0.000	0.000	0.000
16	16	ARG	1	0.819	0.927	9.184	27.528	27.528	0.000	0.000	0.000	0.000
17	17	PRO	0	0.023	0.019	13.932	-0.581	-0.581	0.000	0.000	0.000	0.000
18	18	PRO	0	0.002	0.018	9.306	-1.206	-1.206	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.038	6.495	0.540	0.540	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.899	-0.961	7.912	-26.531	-26.531	0.000	0.000	0.000	0.000

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