FMO DATABASE

FMODB ID: P2NKR

Calculation Name: 1L2Y-A-MD4-93000ps

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	-55644.20251
FMO2-HF: Nuclear repulsion	48205.146467
FMO2-HF: Total energy	-7439.056043
FMO2-MP2: Total energy	-7461.424344

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.
6.84	7.08	13.846	-5.295	-8.791	0.032

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 : 0.888 / q_NPA : 0.935

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

Sort

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	0.071	2.190	2.431	4.797	4.353	-2.561	-4.157	0.012
4	4	ILE	0	0.009	-0.001	1.873	-5.379	-8.005	9.482	-2.586	-4.270	0.019
5	5	GLN	0	-0.078	-0.054	3.897	-0.869	-0.369	0.011	-0.148	-0.364	0.001
6	6	TRP	0	0.005	0.009	5.283	4.281	4.281	0.000	0.000	0.000	0.000
7	7	LEU	0	0.012	0.007	6.665	2.497	2.497	0.000	0.000	0.000	0.000
8	8	LYS	1	0.920	0.945	7.822	31.605	31.605	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.854	-0.907	9.717	-27.384	-27.384	0.000	0.000	0.000	0.000
10	10	GLY	0	0.035	0.024	11.279	1.547	1.547	0.000	0.000	0.000	0.000
11	11	GLY	0	0.038	0.031	10.664	1.040	1.040	0.000	0.000	0.000	0.000
12	12	PRO	0	0.017	0.003	11.695	-0.639	-0.639	0.000	0.000	0.000	0.000
13	13	SER	0	-0.014	0.005	14.334	0.571	0.571	0.000	0.000	0.000	0.000
14	14	SER	0	-0.076	-0.052	11.804	0.143	0.143	0.000	0.000	0.000	0.000
15	15	GLY	0	0.035	0.022	13.761	-0.545	-0.545	0.000	0.000	0.000	0.000
16	16	ARG	1	0.807	0.896	8.453	28.895	28.895	0.000	0.000	0.000	0.000
17	17	PRO	0	0.027	0.008	12.959	-0.224	-0.224	0.000	0.000	0.000	0.000
18	18	PRO	0	0.007	-0.003	10.309	-1.472	-1.472	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.089	-0.041	5.902	-0.206	-0.206	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.932	-0.947	6.087	-29.452	-29.452	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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