FMO DATABASE

FMODB ID: XQYNY

Calculation Name: 1L2Y-A-MD4-60100ps

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	-55608.944057
FMO2-HF: Nuclear repulsion	48170.000034
FMO2-HF: Total energy	-7438.944022
FMO2-MP2: Total energy	-7461.318972

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.
17.461	21.319	8.075	-3.313	-8.619	0.023

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 : 0.833 / q_NPA : 0.901

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	0.130	0.067	2.233	2.547	3.206	5.109	-1.844	-3.924	0.012
4	4	ILE	0	-0.032	-0.035	2.237	-6.395	-3.753	2.965	-1.286	-4.320	0.011
5	5	GLN	0	-0.003	-0.032	3.808	0.151	0.708	0.001	-0.183	-0.375	0.000
6	6	TRP	0	0.039	0.044	5.934	2.489	2.489	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.005	0.015	6.503	2.507	2.507	0.000	0.000	0.000	0.000
8	8	LYS	1	0.913	0.956	6.513	39.655	39.655	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.861	-0.906	10.074	-25.808	-25.808	0.000	0.000	0.000	0.000
10	10	GLY	0	0.048	0.011	12.049	1.452	1.452	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	0.002	10.843	1.267	1.267	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.071	-0.046	11.889	0.267	0.267	0.000	0.000	0.000	0.000
13	13	SER	0	0.015	0.022	14.816	0.960	0.960	0.000	0.000	0.000	0.000
14	14	SER	0	-0.077	-0.021	12.510	0.150	0.150	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.012	-0.011	14.637	0.755	0.755	0.000	0.000	0.000	0.000
16	16	ARG	1	0.833	0.919	9.038	27.184	27.184	0.000	0.000	0.000	0.000
17	17	PRO	0	0.068	0.030	13.149	-0.111	-0.111	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.008	-0.004	9.110	-1.154	-1.154	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.112	-0.059	5.276	0.731	0.731	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.918	-0.949	6.961	-29.186	-29.186	0.000	0.000	0.000	0.000

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