FMO DATABASE

FMODB ID: X6N8Z

Calculation Name: 1L2Y-A-MD4-72400ps

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	-55258.285897
FMO2-HF: Nuclear repulsion	47819.270517
FMO2-HF: Total energy	-7439.01538
FMO2-MP2: Total energy	-7461.359229

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.
10.4	17.207	6.91	-4.697	-9.019	0.025

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 : 0.868 / q_NPA : 0.918

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	0.126	0.091	2.536	1.208	5.301	1.414	-2.086	-3.421	0.005
4	4	ILE	0	-0.024	-0.027	2.156	-7.047	-5.116	5.483	-2.278	-5.135	0.020
5	5	GLN	0	-0.013	-0.022	3.727	-4.906	-4.123	0.013	-0.333	-0.463	0.000
6	6	TRP	0	0.006	-0.005	5.506	3.222	3.222	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.004	0.005	6.546	2.497	2.497	0.000	0.000	0.000	0.000
8	8	LYS	1	0.935	0.930	6.426	34.434	34.434	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.838	-0.866	9.584	-27.548	-27.548	0.000	0.000	0.000	0.000
10	10	GLY	0	0.017	-0.002	11.644	1.591	1.591	0.000	0.000	0.000	0.000
11	11	GLY	0	0.064	0.047	11.133	1.316	1.316	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.027	-0.021	12.080	-0.190	-0.190	0.000	0.000	0.000	0.000
13	13	SER	0	-0.051	-0.022	15.031	0.464	0.464	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	0.007	12.444	-0.014	-0.014	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.036	-0.031	14.398	-0.098	-0.098	0.000	0.000	0.000	0.000
16	16	ARG	1	0.808	0.890	8.366	29.270	29.270	0.000	0.000	0.000	0.000
17	17	PRO	0	0.022	0.034	13.258	-0.072	-0.072	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.036	-0.017	8.895	-1.637	-1.637	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.036	-0.046	5.620	0.635	0.635	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.929	8.864	-22.725	-22.725	0.000	0.000	0.000	0.000

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