FMO DATABASE

FMODB ID: P826Y

Calculation Name: 1L2Y-A-MD4-31200ps

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	-55031.776308
FMO2-HF: Nuclear repulsion	47592.839744
FMO2-HF: Total energy	-7438.936563
FMO2-MP2: Total energy	-7461.278613

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.
-5.342	2.042	7.989	-6.741	-8.631	-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 : 0.862 / q_NPA : 0.920

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	0.108	0.058	2.016	0.174	0.480	5.816	-2.600	-3.522	0.016
4	4	ILE	0	-0.010	-0.024	2.627	-5.500	-2.596	0.691	-1.090	-2.505	0.010
5	5	GLN	0	0.005	-0.011	2.329	-23.784	-19.776	1.483	-3.044	-2.447	-0.043
6	6	TRP	0	0.044	0.062	5.287	4.264	4.430	-0.001	-0.007	-0.157	0.000
7	7	LEU	0	0.009	-0.007	7.255	2.787	2.787	0.000	0.000	0.000	0.000
8	8	LYS	1	0.867	0.920	5.345	44.900	44.900	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.871	-0.911	9.290	-27.264	-27.264	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.019	-0.015	11.511	2.020	2.020	0.000	0.000	0.000	0.000
11	11	GLY	0	0.015	-0.008	11.225	1.218	1.218	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.096	-0.068	12.060	0.539	0.539	0.000	0.000	0.000	0.000
13	13	SER	0	0.021	0.027	15.252	1.119	1.119	0.000	0.000	0.000	0.000
14	14	SER	0	-0.008	0.039	13.183	-0.337	-0.337	0.000	0.000	0.000	0.000
15	15	GLY	0	0.027	-0.007	15.113	0.606	0.606	0.000	0.000	0.000	0.000
16	16	ARG	1	0.908	0.959	9.305	26.785	26.785	0.000	0.000	0.000	0.000
17	17	PRO	0	0.016	-0.006	13.406	-0.764	-0.764	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.020	-0.007	8.421	-0.964	-0.964	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.116	-0.071	5.874	0.810	0.810	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.887	-0.915	6.219	-31.951	-31.951	0.000	0.000	0.000	0.000

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