FMO DATABASE

FMODB ID: XN12Q

Calculation Name: 1L2Y-A-MD4-21000ps

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	-54348.109232
FMO2-HF: Nuclear repulsion	46909.190598
FMO2-HF: Total energy	-7438.918634
FMO2-MP2: Total energy	-7461.26232

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.
14.765	20.08	5.407	-3.421	-7.301	0.011

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 : 0.878 / q_NPA : 0.913

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	0.096	0.052	2.948	2.153	5.309	0.337	-1.368	-2.124	0.003
4	4	ILE	0	0.018	0.002	2.338	-7.296	-5.478	5.065	-1.960	-4.924	0.008
5	5	GLN	0	0.031	0.017	4.305	4.539	4.880	0.005	-0.093	-0.253	0.000
6	6	TRP	0	-0.032	-0.008	6.324	3.098	3.098	0.000	0.000	0.000	0.000
7	7	LEU	0	0.056	0.001	7.154	2.331	2.331	0.000	0.000	0.000	0.000
8	8	LYS	1	0.952	1.003	8.361	29.117	29.117	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.953	-0.995	9.925	-24.424	-24.424	0.000	0.000	0.000	0.000
10	10	GLY	0	0.012	0.011	12.158	1.538	1.538	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.024	-0.006	11.073	1.011	1.011	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.037	-0.028	11.904	0.283	0.283	0.000	0.000	0.000	0.000
13	13	SER	0	-0.031	-0.011	15.208	1.029	1.029	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	-0.002	13.669	0.369	0.369	0.000	0.000	0.000	0.000
15	15	GLY	0	0.067	0.038	15.779	0.290	0.290	0.000	0.000	0.000	0.000
16	16	ARG	1	0.856	0.926	9.599	26.300	26.300	0.000	0.000	0.000	0.000
17	17	PRO	0	0.054	0.024	13.580	-0.576	-0.576	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.015	-0.010	10.964	-1.359	-1.359	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.108	-0.039	6.683	-0.106	-0.106	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.900	-0.944	8.904	-23.532	-23.532	0.000	0.000	0.000	0.000

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