FMO DATABASE

FMODB ID: PG651

Calculation Name: 1L2Y-A-MD4-59400ps

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	-55166.895185
FMO2-HF: Nuclear repulsion	47727.910604
FMO2-HF: Total energy	-7438.98458
FMO2-MP2: Total energy	-7461.348316

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.
-3.288	-1.509	14.329	-5.825	-10.284	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 : 0.846 / 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	0.098	0.049	2.594	6.714	9.660	2.152	-2.004	-3.094	0.002
4	4	ILE	0	0.017	-0.010	1.942	-3.975	-7.103	12.032	-2.937	-5.967	0.019
5	5	GLN	0	0.005	-0.010	3.028	-2.590	-0.629	0.145	-0.884	-1.223	-0.007
6	6	TRP	0	0.008	0.009	5.952	1.884	1.884	0.000	0.000	0.000	0.000
7	7	LEU	0	0.029	0.006	5.583	1.817	1.817	0.000	0.000	0.000	0.000
8	8	LYS	1	0.901	0.962	8.124	24.189	24.189	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.861	-0.914	10.011	-20.127	-20.127	0.000	0.000	0.000	0.000
10	10	GLY	0	0.019	0.002	11.697	1.098	1.098	0.000	0.000	0.000	0.000
11	11	GLY	0	0.025	0.017	10.390	0.698	0.698	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.040	-0.017	11.290	0.166	0.166	0.000	0.000	0.000	0.000
13	13	SER	0	-0.027	-0.028	14.098	0.411	0.411	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	0.009	12.978	0.456	0.456	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.004	15.528	0.256	0.256	0.000	0.000	0.000	0.000
16	16	ARG	1	0.758	0.882	10.471	21.611	21.611	0.000	0.000	0.000	0.000
17	17	PRO	0	0.090	0.049	13.371	-0.221	-0.221	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.004	9.019	-0.871	-0.871	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.043	5.630	0.428	0.428	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.932	-0.947	7.050	-35.232	-35.232	0.000	0.000	0.000	0.000

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