FMO DATABASE

FMODB ID: PZ65N

Calculation Name: 1L2Y-A-MD4-76500ps

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	-55119.558479
FMO2-HF: Nuclear repulsion	47680.506346
FMO2-HF: Total energy	-7439.052133
FMO2-MP2: Total energy	-7461.405671

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.
1.049	7.335	6.074	-4.206	-8.154	0.024

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 : 0.878 / q_NPA : 0.908

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	0.061	2.716	3.281	6.529	0.506	-1.435	-2.319	0.006
4	4	ILE	0	0.002	-0.009	2.227	-7.661	-5.445	5.558	-2.425	-5.349	0.018
5	5	GLN	0	-0.052	-0.039	3.787	-0.308	0.514	0.010	-0.346	-0.486	0.000
6	6	TRP	0	0.002	0.003	5.854	4.542	4.542	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.002	0.005	6.632	3.228	3.228	0.000	0.000	0.000	0.000
8	8	LYS	1	0.915	0.972	8.084	32.708	32.708	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.845	-0.908	9.843	-27.895	-27.895	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	-0.011	11.926	1.461	1.461	0.000	0.000	0.000	0.000
11	11	GLY	0	0.073	0.042	11.810	1.030	1.030	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.028	-0.016	12.602	0.368	0.368	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	0.004	15.722	0.831	0.831	0.000	0.000	0.000	0.000
14	14	SER	0	-0.075	-0.034	14.014	0.465	0.465	0.000	0.000	0.000	0.000
15	15	GLY	0	0.005	0.008	15.893	-0.150	-0.150	0.000	0.000	0.000	0.000
16	16	ARG	1	0.829	0.898	9.094	27.453	27.453	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.021	13.554	0.064	0.064	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.060	-0.036	9.187	-1.428	-1.428	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.014	-0.001	6.337	1.025	1.025	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.936	-0.965	5.353	-37.965	-37.965	0.000	0.000	0.000	0.000

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