FMO DATABASE

FMODB ID: XMV3Z

Calculation Name: 1L2Y-A-MD4-54700ps

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	-55826.211146
FMO2-HF: Nuclear repulsion	48387.237176
FMO2-HF: Total energy	-7438.97397
FMO2-MP2: Total energy	-7461.341611

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.
13.044	18.373	7.641	-4.654	-8.316	0.021

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 : 0.879 / q_NPA : 0.910

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	0.114	0.077	2.682	3.304	7.252	1.017	-1.965	-3.001	0.004
4	4	ILE	0	0.057	0.014	2.106	-5.432	-4.485	6.604	-2.510	-5.041	0.016
5	5	GLN	0	-0.053	-0.017	3.889	-3.132	-2.698	0.020	-0.179	-0.274	0.001
6	6	TRP	0	0.039	-0.004	5.871	3.348	3.348	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	0.017	5.810	2.408	2.408	0.000	0.000	0.000	0.000
8	8	LYS	1	0.880	0.914	6.920	34.821	34.821	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.836	-0.875	9.748	-25.742	-25.742	0.000	0.000	0.000	0.000
10	10	GLY	0	0.047	0.011	11.915	1.297	1.297	0.000	0.000	0.000	0.000
11	11	GLY	0	0.036	0.035	10.760	1.166	1.166	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.052	-0.049	11.776	-0.121	-0.121	0.000	0.000	0.000	0.000
13	13	SER	0	-0.033	-0.008	14.966	0.831	0.831	0.000	0.000	0.000	0.000
14	14	SER	0	-0.034	0.007	12.938	0.062	0.062	0.000	0.000	0.000	0.000
15	15	GLY	0	0.012	-0.009	15.072	0.747	0.747	0.000	0.000	0.000	0.000
16	16	ARG	1	0.744	0.884	8.567	29.195	29.195	0.000	0.000	0.000	0.000
17	17	PRO	0	0.077	0.032	13.396	-0.075	-0.075	0.000	0.000	0.000	0.000
18	18	PRO	0	0.007	0.004	9.268	-1.459	-1.459	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.119	-0.041	5.799	0.231	0.231	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.892	-0.953	5.444	-28.405	-28.405	0.000	0.000	0.000	0.000

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