FMO DATABASE

FMODB ID: XYYQ2

Calculation Name: 1L2Y-A-MD4-13400ps

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	-54614.910063
FMO2-HF: Nuclear repulsion	47175.962078
FMO2-HF: Total energy	-7438.947985
FMO2-MP2: Total energy	-7461.309541

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.
30.985	35.861	1.254	-2.07	-4.059	-0.014

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 : 0.893 / q_NPA : 0.915

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	0.081	0.047	3.034	1.641	4.429	0.145	-1.119	-1.813	-0.006
4	4	ILE	0	-0.030	-0.014	2.244	3.972	5.804	1.110	-0.908	-2.034	-0.008
5	5	GLN	0	0.024	-0.006	4.590	3.790	4.046	-0.001	-0.043	-0.212	0.000
6	6	TRP	0	0.052	0.073	7.158	2.040	2.040	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.012	-0.027	6.111	2.975	2.975	0.000	0.000	0.000	0.000
8	8	LYS	1	0.867	0.918	7.983	34.987	34.987	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.773	-0.838	10.743	-23.375	-23.375	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.038	-0.029	12.365	1.879	1.879	0.000	0.000	0.000	0.000
11	11	GLY	0	0.019	-0.009	11.404	1.235	1.235	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.053	-0.051	12.398	0.596	0.596	0.000	0.000	0.000	0.000
13	13	SER	0	-0.017	0.015	15.516	1.065	1.065	0.000	0.000	0.000	0.000
14	14	SER	0	-0.015	0.016	14.151	0.696	0.696	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.000	16.569	0.321	0.321	0.000	0.000	0.000	0.000
16	16	ARG	1	0.809	0.889	9.925	27.611	27.611	0.000	0.000	0.000	0.000
17	17	PRO	0	0.047	0.041	13.812	-0.306	-0.306	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.014	-0.021	9.591	-1.605	-1.605	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.074	-0.039	6.597	0.791	0.791	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.907	-0.937	9.037	-27.328	-27.328	0.000	0.000	0.000	0.000

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