FMO DATABASE

FMODB ID: PZ23N

Calculation Name: 1L2Y-A-MD4-3900ps

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	-55282.114564
FMO2-HF: Nuclear repulsion	47843.120242
FMO2-HF: Total energy	-7438.994322
FMO2-MP2: Total energy	-7461.36107

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.
14.822	21.188	4.378	-3.85	-6.894	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 : 0.881 / q_NPA : 0.921

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	0.106	0.070	2.827	1.536	4.943	0.819	-1.613	-2.614	0.003
4	4	ILE	0	0.017	-0.005	2.145	-4.979	-3.085	3.546	-1.884	-3.556	0.018
5	5	GLN	0	-0.074	-0.039	3.373	-4.558	-3.667	0.014	-0.339	-0.566	0.000
6	6	TRP	0	0.027	0.021	4.949	4.258	4.432	-0.001	-0.014	-0.158	0.000
7	7	LEU	0	0.046	0.033	6.449	2.382	2.382	0.000	0.000	0.000	0.000
8	8	LYS	1	0.902	0.976	7.065	36.633	36.633	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.857	-0.937	8.817	-27.997	-27.997	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.020	11.080	1.900	1.900	0.000	0.000	0.000	0.000
11	11	GLY	0	0.040	0.003	11.042	1.242	1.242	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.064	-0.048	12.024	0.328	0.328	0.000	0.000	0.000	0.000
13	13	SER	0	0.006	0.017	15.510	0.730	0.730	0.000	0.000	0.000	0.000
14	14	SER	0	-0.054	-0.009	13.239	0.293	0.293	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	-0.004	15.398	1.036	1.036	0.000	0.000	0.000	0.000
16	16	ARG	1	0.813	0.891	8.273	29.266	29.266	0.000	0.000	0.000	0.000
17	17	PRO	0	0.061	0.046	14.430	-0.496	-0.496	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.003	-0.026	10.949	-1.202	-1.202	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.143	-0.063	6.828	0.330	0.330	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.869	-0.916	9.136	-25.880	-25.880	0.000	0.000	0.000	0.000

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