FMO DATABASE

FMODB ID: PK943

Calculation Name: 1L2Y-A-MD4-80200ps

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	-55619.680223
FMO2-HF: Nuclear repulsion	48180.663018
FMO2-HF: Total energy	-7439.017205
FMO2-MP2: Total energy	-7461.36622

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.
13.561	21.643	4.447	-4.406	-8.121	0.015

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 : 0.915 / q_NPA : 0.927

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	0.093	0.079	2.485	-1.600	3.567	1.901	-2.732	-4.336	0.007
4	4	ILE	0	0.037	0.011	2.328	-4.315	-1.761	2.546	-1.565	-3.534	0.008
5	5	GLN	0	-0.065	-0.044	4.089	-1.285	-0.924	0.000	-0.109	-0.251	0.000
6	6	TRP	0	-0.013	-0.009	5.872	4.016	4.016	0.000	0.000	0.000	0.000
7	7	LEU	0	0.020	0.024	7.309	3.081	3.081	0.000	0.000	0.000	0.000
8	8	LYS	1	0.892	0.959	7.461	33.697	33.697	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.816	-0.919	9.509	-29.022	-29.022	0.000	0.000	0.000	0.000
10	10	GLY	0	0.023	0.022	11.878	1.930	1.930	0.000	0.000	0.000	0.000
11	11	GLY	0	0.021	-0.007	11.211	1.282	1.282	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.012	12.217	0.151	0.151	0.000	0.000	0.000	0.000
13	13	SER	0	0.000	-0.008	15.391	0.697	0.697	0.000	0.000	0.000	0.000
14	14	SER	0	-0.040	-0.037	13.289	0.361	0.361	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.027	15.286	0.109	0.109	0.000	0.000	0.000	0.000
16	16	ARG	1	0.834	0.941	8.555	28.528	28.528	0.000	0.000	0.000	0.000
17	17	PRO	0	0.031	0.003	13.474	-0.432	-0.432	0.000	0.000	0.000	0.000
18	18	PRO	0	0.013	0.022	9.087	-1.427	-1.427	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.105	-0.071	5.319	0.178	0.178	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.901	-0.931	8.173	-22.388	-22.388	0.000	0.000	0.000	0.000

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