FMO DATABASE

FMODB ID: P72ZK

Calculation Name: 1L2Y-A-MD4-70600ps

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	-55750.450733
FMO2-HF: Nuclear repulsion	48311.411944
FMO2-HF: Total energy	-7439.038789
FMO2-MP2: Total energy	-7461.409929

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.
10.698	13.936	8.549	-4.681	-7.105	0.03

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 : 0.902 / q_NPA : 0.933

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	0.095	0.056	2.695	4.363	7.887	0.641	-1.813	-2.352	0.002
4	4	ILE	0	0.016	-0.009	1.995	-3.390	-3.968	7.882	-2.823	-4.480	0.027
5	5	GLN	0	-0.089	-0.050	3.806	-1.869	-1.577	0.026	-0.045	-0.273	0.001
6	6	TRP	0	0.022	0.012	6.210	3.280	3.280	0.000	0.000	0.000	0.000
7	7	LEU	0	0.011	0.017	5.709	2.527	2.527	0.000	0.000	0.000	0.000
8	8	LYS	1	0.929	0.941	7.003	32.466	32.466	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.763	-0.852	9.808	-26.425	-26.425	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.010	0.016	11.575	1.669	1.669	0.000	0.000	0.000	0.000
11	11	GLY	0	0.026	0.011	10.984	1.301	1.301	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.028	-0.006	11.893	0.035	0.035	0.000	0.000	0.000	0.000
13	13	SER	0	-0.090	-0.048	15.112	0.767	0.767	0.000	0.000	0.000	0.000
14	14	SER	0	-0.037	-0.019	12.897	0.363	0.363	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	0.010	14.902	-0.364	-0.364	0.000	0.000	0.000	0.000
16	16	ARG	1	0.845	0.915	9.292	27.040	27.040	0.000	0.000	0.000	0.000
17	17	PRO	0	0.033	0.017	13.921	-0.229	-0.229	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.040	-0.026	10.495	-1.312	-1.312	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.043	-0.027	6.763	0.427	0.427	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.939	-0.955	7.563	-29.951	-29.951	0.000	0.000	0.000	0.000

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