FMO DATABASE

FMODB ID: P9442

Calculation Name: 1L2Y-A-MD4-56800ps

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	-55585.831824
FMO2-HF: Nuclear repulsion	48146.812767
FMO2-HF: Total energy	-7439.019058
FMO2-MP2: Total energy	-7461.375133

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.
5.536	12.053	6.123	-4.218	-8.422	0.026

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 : 0.903 / 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	0.100	0.067	2.507	0.395	3.709	1.517	-1.769	-3.062	0.012
4	4	ILE	0	0.001	-0.007	2.291	-8.324	-6.058	4.600	-2.104	-4.762	0.014
5	5	GLN	0	-0.063	-0.030	3.750	-3.798	-3.021	0.007	-0.338	-0.446	0.000
6	6	TRP	0	0.035	0.010	5.215	5.105	5.265	-0.001	-0.007	-0.152	0.000
7	7	LEU	0	0.008	0.001	6.664	2.568	2.568	0.000	0.000	0.000	0.000
8	8	LYS	1	0.932	0.968	6.693	34.887	34.887	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.810	-0.895	9.554	-28.908	-28.908	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.008	-0.008	11.307	2.072	2.072	0.000	0.000	0.000	0.000
11	11	GLY	0	0.018	0.020	11.219	1.278	1.278	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.046	-0.039	12.159	-0.216	-0.216	0.000	0.000	0.000	0.000
13	13	SER	0	-0.003	0.016	15.114	0.882	0.882	0.000	0.000	0.000	0.000
14	14	SER	0	-0.085	-0.032	12.915	-0.114	-0.114	0.000	0.000	0.000	0.000
15	15	GLY	0	0.045	0.013	15.308	0.412	0.412	0.000	0.000	0.000	0.000
16	16	ARG	1	0.778	0.904	8.042	30.547	30.547	0.000	0.000	0.000	0.000
17	17	PRO	0	0.074	0.021	13.808	0.050	0.050	0.000	0.000	0.000	0.000
18	18	PRO	0	0.019	0.006	9.811	-1.243	-1.243	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.115	-0.056	5.704	0.189	0.189	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.931	-0.944	6.061	-30.246	-30.246	0.000	0.000	0.000	0.000

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