FMO DATABASE

FMODB ID: XYYK2

Calculation Name: 1L2Y-A-MD4-47600ps

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	-55514.668971
FMO2-HF: Nuclear repulsion	48075.672779
FMO2-HF: Total energy	-7438.996192
FMO2-MP2: Total energy	-7461.319458

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.
12.088	13.349	13.14	-5.089	-9.313	0.035

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 : 0.901 / q_NPA : 0.920

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	0.096	0.057	2.260	3.929	5.190	4.164	-1.965	-3.461	0.010
4	4	ILE	0	-0.002	-0.013	1.953	-8.853	-9.517	8.967	-2.768	-5.535	0.024
5	5	GLN	0	-0.030	-0.012	3.906	-2.958	-2.294	0.009	-0.356	-0.317	0.001
6	6	TRP	0	0.032	0.010	5.655	2.917	2.917	0.000	0.000	0.000	0.000
7	7	LEU	0	0.036	0.003	6.228	2.163	2.163	0.000	0.000	0.000	0.000
8	8	LYS	1	0.845	0.914	6.650	37.594	37.594	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.762	-0.844	9.875	-27.210	-27.210	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	-0.007	11.568	1.841	1.841	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.005	0.003	10.154	0.585	0.585	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.071	-0.043	11.092	0.365	0.365	0.000	0.000	0.000	0.000
13	13	SER	0	-0.018	-0.011	14.429	0.465	0.465	0.000	0.000	0.000	0.000
14	14	SER	0	-0.057	0.003	12.507	0.288	0.288	0.000	0.000	0.000	0.000
15	15	GLY	0	0.064	0.020	14.832	0.249	0.249	0.000	0.000	0.000	0.000
16	16	ARG	1	0.769	0.880	8.935	27.446	27.446	0.000	0.000	0.000	0.000
17	17	PRO	0	0.065	0.040	13.092	0.042	0.042	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.021	-0.013	9.151	-1.230	-1.230	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.064	-0.041	5.807	0.217	0.217	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.929	-0.952	8.583	-25.762	-25.762	0.000	0.000	0.000	0.000

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