FMO DATABASE

FMODB ID: X6NGZ

Calculation Name: 1L2Y-A-MD4-60400ps

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	-54858.259573
FMO2-HF: Nuclear repulsion	47419.289958
FMO2-HF: Total energy	-7438.969615
FMO2-MP2: Total energy	-7461.30588

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.
0.485	5.649	9.892	-5.002	-10.054	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 : 0.880 / 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	0.109	0.057	2.360	2.641	4.536	4.034	-2.019	-3.910	0.012
4	4	ILE	0	0.003	0.007	2.122	-6.242	-5.158	5.711	-1.804	-4.991	0.012
5	5	GLN	0	-0.026	-0.034	2.913	-14.543	-12.445	0.148	-1.178	-1.069	-0.009
6	6	TRP	0	0.031	0.027	5.662	3.133	3.133	0.000	0.000	0.000	0.000
7	7	LEU	0	0.031	0.018	6.618	2.396	2.396	0.000	0.000	0.000	0.000
8	8	LYS	1	0.842	0.916	7.759	30.651	30.651	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.792	-0.875	9.859	-24.398	-24.398	0.000	0.000	0.000	0.000
10	10	GLY	0	0.018	-0.002	11.430	1.662	1.662	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	0.007	11.042	1.310	1.310	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.057	-0.021	12.019	-0.086	-0.086	0.000	0.000	0.000	0.000
13	13	SER	0	-0.037	-0.021	15.155	1.058	1.058	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.014	12.973	0.012	0.012	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.008	14.950	0.764	0.764	0.000	0.000	0.000	0.000
16	16	ARG	1	0.771	0.896	8.633	27.592	27.592	0.000	0.000	0.000	0.000
17	17	PRO	0	0.068	0.034	13.078	0.108	0.108	0.000	0.000	0.000	0.000
18	18	PRO	0	0.010	-0.012	9.034	-1.327	-1.327	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.094	-0.051	5.063	-0.028	0.059	-0.001	-0.001	-0.084	0.000
20	20	SER	-1	-0.923	-0.942	8.261	-24.218	-24.218	0.000	0.000	0.000	0.000

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