FMO DATABASE

FMODB ID: PZ6GN

Calculation Name: 1L2Y-A-MD4-70300ps

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	-55742.892968
FMO2-HF: Nuclear repulsion	48303.792048
FMO2-HF: Total energy	-7439.100919
FMO2-MP2: Total energy	-7461.470706

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.
-2.004	3.09	4.276	-3.53	-5.841	0.02

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 : 0.899 / q_NPA : 0.931

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	0.101	0.051	2.822	4.988	8.645	0.969	-1.909	-2.717	0.004
4	4	ILE	0	0.040	0.019	2.113	-3.627	-2.359	3.301	-1.553	-3.017	0.016
5	5	GLN	0	-0.045	-0.029	4.126	0.120	0.289	0.006	-0.068	-0.107	0.000
6	6	TRP	0	-0.028	-0.031	6.127	2.021	2.021	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.018	-0.015	6.106	2.466	2.466	0.000	0.000	0.000	0.000
8	8	LYS	1	0.941	0.966	7.866	30.503	30.503	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.810	-0.877	10.152	-23.795	-23.795	0.000	0.000	0.000	0.000
10	10	GLY	0	0.007	0.003	11.633	1.444	1.444	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.020	-0.004	10.632	0.812	0.812	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.008	-0.016	11.667	0.135	0.135	0.000	0.000	0.000	0.000
13	13	SER	0	-0.027	0.004	14.620	0.625	0.625	0.000	0.000	0.000	0.000
14	14	SER	0	-0.002	0.005	13.003	0.268	0.268	0.000	0.000	0.000	0.000
15	15	GLY	0	0.007	0.009	15.005	-0.112	-0.112	0.000	0.000	0.000	0.000
16	16	ARG	1	0.808	0.885	9.438	25.309	25.309	0.000	0.000	0.000	0.000
17	17	PRO	0	0.052	0.024	13.289	-0.231	-0.231	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.026	-0.006	9.160	-1.399	-1.399	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.109	-0.041	5.797	0.300	0.300	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.879	-0.936	5.957	-41.831	-41.831	0.000	0.000	0.000	0.000

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