FMO DATABASE

FMODB ID: XR968

Calculation Name: 1L2Y-A-MD4-74200ps

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	-55613.911075
FMO2-HF: Nuclear repulsion	48174.85242
FMO2-HF: Total energy	-7439.058655
FMO2-MP2: Total energy	-7461.402271

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.
7.164	11.715	4.722	-3.053	-6.22	0.013

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 : 0.866 / q_NPA : 0.898

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	0.088	0.042	2.189	-0.130	2.571	3.761	-2.298	-4.164	0.011
4	4	ILE	0	-0.020	-0.022	2.387	-0.742	0.991	0.962	-0.737	-1.958	0.002
5	5	GLN	0	0.015	0.021	5.233	2.018	2.135	-0.001	-0.018	-0.098	0.000
6	6	TRP	0	-0.004	-0.006	6.864	2.643	2.643	0.000	0.000	0.000	0.000
7	7	LEU	0	0.005	-0.001	5.990	2.654	2.654	0.000	0.000	0.000	0.000
8	8	LYS	1	0.884	0.936	8.242	28.771	28.771	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.787	-0.868	10.933	-22.924	-22.924	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.015	12.445	1.597	1.597	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.017	-0.003	11.149	0.900	0.900	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.032	-0.022	12.184	-0.146	-0.146	0.000	0.000	0.000	0.000
13	13	SER	0	0.017	0.017	14.998	0.584	0.584	0.000	0.000	0.000	0.000
14	14	SER	0	-0.060	-0.017	12.844	0.263	0.263	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.013	-0.016	14.905	0.381	0.381	0.000	0.000	0.000	0.000
16	16	ARG	1	0.823	0.922	9.484	26.235	26.235	0.000	0.000	0.000	0.000
17	17	PRO	0	0.025	0.004	13.338	-0.315	-0.315	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.006	-0.013	9.471	-1.248	-1.248	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.069	-0.029	5.256	0.624	0.624	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.924	-0.951	5.900	-34.001	-34.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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