FMO DATABASE

FMODB ID: XMV4Z

Calculation Name: 1L2Y-A-MD4-74700ps

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	-55147.047639
FMO2-HF: Nuclear repulsion	47707.954738
FMO2-HF: Total energy	-7439.092901
FMO2-MP2: Total energy	-7461.428247

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.
22.367	21.238	14.979	-5.907	-7.942	0.016

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 : 0.869 / 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	0.049	0.029	2.742	4.942	8.612	1.623	-1.835	-3.458	0.001
4	4	ILE	0	0.036	-0.001	1.781	-3.294	-8.546	13.313	-3.943	-4.118	0.014
5	5	GLN	0	-0.010	-0.014	3.734	2.697	3.150	0.043	-0.129	-0.366	0.001
6	6	TRP	0	0.017	0.018	5.949	2.894	2.894	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.023	-0.007	5.692	2.151	2.151	0.000	0.000	0.000	0.000
8	8	LYS	1	0.916	0.946	7.035	34.615	34.615	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.819	-0.878	9.846	-24.342	-24.342	0.000	0.000	0.000	0.000
10	10	GLY	0	0.005	-0.001	11.576	1.384	1.384	0.000	0.000	0.000	0.000
11	11	GLY	0	0.051	0.031	10.758	0.962	0.962	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.080	-0.046	11.717	0.036	0.036	0.000	0.000	0.000	0.000
13	13	SER	0	0.006	-0.005	14.813	0.703	0.703	0.000	0.000	0.000	0.000
14	14	SER	0	-0.032	0.006	12.810	0.379	0.379	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.019	-0.017	14.818	0.012	0.012	0.000	0.000	0.000	0.000
16	16	ARG	1	0.830	0.908	9.335	25.944	25.944	0.000	0.000	0.000	0.000
17	17	PRO	0	0.054	0.034	13.692	-0.301	-0.301	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.052	-0.025	9.149	-1.010	-1.010	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.084	-0.054	6.160	-0.002	-0.002	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.902	-0.930	8.673	-25.403	-25.403	0.000	0.000	0.000	0.000

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