FMO DATABASE

FMODB ID: P9GR2

Calculation Name: 1L2Y-A-MD4-26700ps

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	-54406.972982
FMO2-HF: Nuclear repulsion	46967.911556
FMO2-HF: Total energy	-7439.061426
FMO2-MP2: Total energy	-7461.395514

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.
26.575	30.63	1.141	-1.578	-3.617	-0.008

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 : 0.892 / q_NPA : 0.923

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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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	0.020	0.011	2.861	3.225	5.697	0.112	-1.002	-1.581	-0.004
4	4	ILE	0	0.058	0.015	2.405	2.961	4.363	1.030	-0.552	-1.880	-0.004
5	5	GLN	0	-0.009	-0.023	4.800	5.255	5.436	-0.001	-0.024	-0.156	0.000
6	6	TRP	0	0.018	0.024	6.806	3.177	3.177	0.000	0.000	0.000	0.000
7	7	LEU	0	0.023	0.008	7.631	3.313	3.313	0.000	0.000	0.000	0.000
8	8	LYS	1	0.902	0.963	8.993	29.418	29.418	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.802	-0.869	10.701	-24.365	-24.365	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	0.004	13.403	1.437	1.437	0.000	0.000	0.000	0.000
11	11	GLY	0	0.022	0.015	11.503	0.717	0.717	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.068	-0.061	12.431	0.533	0.533	0.000	0.000	0.000	0.000
13	13	SER	0	0.030	0.042	15.241	0.963	0.963	0.000	0.000	0.000	0.000
14	14	SER	0	-0.113	-0.047	13.987	0.475	0.475	0.000	0.000	0.000	0.000
15	15	GLY	0	0.048	0.021	16.131	0.750	0.750	0.000	0.000	0.000	0.000
16	16	ARG	1	0.779	0.867	9.624	28.190	28.190	0.000	0.000	0.000	0.000
17	17	PRO	0	0.060	0.026	14.765	-0.288	-0.288	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.049	-0.012	10.749	-1.495	-1.495	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.063	-0.036	6.679	0.368	0.368	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.942	9.602	-28.059	-28.059	0.000	0.000	0.000	0.000

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