FMO DATABASE

FMODB ID: PJLV9

Calculation Name: 1L2Y-A-MD4-67100ps

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	-54704.732213
FMO2-HF: Nuclear repulsion	47265.691752
FMO2-HF: Total energy	-7439.040462
FMO2-MP2: Total energy	-7461.349958

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.
14.38	18.782	8.916	-5.496	-7.822	0.017

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 : 0.884 / 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	0.111	0.093	2.718	1.328	5.410	1.008	-2.176	-2.914	0.001
4	4	ILE	0	-0.001	-0.016	1.908	-6.200	-7.250	7.882	-2.810	-4.022	0.017
5	5	GLN	0	-0.058	-0.029	3.085	1.843	3.041	0.027	-0.489	-0.736	-0.001
6	6	TRP	0	0.072	0.036	4.726	3.814	3.986	-0.001	-0.021	-0.150	0.000
7	7	LEU	0	-0.032	-0.035	6.427	3.047	3.047	0.000	0.000	0.000	0.000
8	8	LYS	1	0.917	0.964	7.239	32.355	32.355	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.827	-0.899	9.220	-26.890	-26.890	0.000	0.000	0.000	0.000
10	10	GLY	0	0.010	0.006	11.297	1.819	1.819	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.014	0.001	10.477	1.338	1.338	0.000	0.000	0.000	0.000
12	12	PRO	0	0.016	-0.013	11.532	0.300	0.300	0.000	0.000	0.000	0.000
13	13	SER	0	-0.069	-0.012	14.554	0.690	0.690	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	0.000	12.869	0.665	0.665	0.000	0.000	0.000	0.000
15	15	GLY	0	0.020	-0.007	15.150	-0.025	-0.025	0.000	0.000	0.000	0.000
16	16	ARG	1	0.820	0.911	9.898	25.646	25.646	0.000	0.000	0.000	0.000
17	17	PRO	0	0.016	0.004	14.243	-0.566	-0.566	0.000	0.000	0.000	0.000
18	18	PRO	0	0.005	0.011	10.043	-0.973	-0.973	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.115	-0.069	6.499	0.393	0.393	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.896	-0.924	9.338	-24.204	-24.204	0.000	0.000	0.000	0.000

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