FMO DATABASE

FMODB ID: XYZ72

Calculation Name: 1L2Y-A-MD4-69700ps

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	-55775.708231
FMO2-HF: Nuclear repulsion	48336.583527
FMO2-HF: Total energy	-7439.124704
FMO2-MP2: Total energy	-7461.484622

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.
5.898	2.905	19.74	-7.695	-9.051	0.027

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 : 0.875 / q_NPA : 0.940

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	0.108	0.085	2.514	2.830	5.716	2.060	-1.802	-3.144	0.004
4	4	ILE	0	-0.001	-0.038	1.756	-5.993	-12.485	17.633	-5.708	-5.432	0.020
5	5	GLN	0	-0.027	-0.005	3.703	-0.436	0.177	0.047	-0.185	-0.475	0.003
6	6	TRP	0	-0.010	-0.023	5.589	3.660	3.660	0.000	0.000	0.000	0.000
7	7	LEU	0	0.028	0.013	6.050	2.130	2.130	0.000	0.000	0.000	0.000
8	8	LYS	1	0.927	0.980	7.685	30.541	30.541	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.863	-0.933	9.516	-24.467	-24.467	0.000	0.000	0.000	0.000
10	10	GLY	0	0.005	0.009	11.277	1.705	1.705	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.009	10.427	1.102	1.102	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.014	-0.031	11.449	0.072	0.072	0.000	0.000	0.000	0.000
13	13	SER	0	-0.031	0.012	14.238	0.580	0.580	0.000	0.000	0.000	0.000
14	14	SER	0	-0.020	-0.012	12.609	0.548	0.548	0.000	0.000	0.000	0.000
15	15	GLY	0	0.007	0.010	15.178	0.370	0.370	0.000	0.000	0.000	0.000
16	16	ARG	1	0.827	0.935	8.700	26.172	26.172	0.000	0.000	0.000	0.000
17	17	PRO	0	0.035	-0.008	13.266	-0.278	-0.278	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.003	0.008	9.422	-1.077	-1.077	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.047	-0.037	6.438	-0.243	-0.243	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.943	-0.959	6.762	-31.318	-31.318	0.000	0.000	0.000	0.000

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